This document discusses the development of atomistic and coarse-grained force fields using the Kirkwood-Buff theory of solutions.
The Kirkwood-Buff theory relates the structure of solutions to their thermodynamic properties through integrals known as Kirkwood-Buff integrals. Several force fields have been developed that reproduce experimental Kirkwood-Buff integrals through adjustments to effective charges. Coarse-grained force fields can also be developed using this approach by mapping molecules to beads and deriving potentials of mean force. The document outlines methods for developing a coarse-grained force field for an ionic liquid in water based on iterative Boltzmann inversion and potential of mean force calculations from all-atom simulations.
This document discusses several applications of biotechnology in medicine, including the production of human insulin, human growth hormone, vaccines, and gene therapy. It provides details on how recombinant DNA technology is used to produce these therapeutic products. Human insulin is extracted from pancreas cells and inserted into bacterial plasmids to be mass produced. Vaccines like hepatitis B vaccine involve isolating antigen genes and expressing them in yeast or bacteria. Gene therapy approaches like ex vivo therapy aim to correct genetic disorders by isolating cells, adding functional genes, and reinserting the cells.
Organozinc reagents play an important role in C-C bond formation through various reactions. They are synthesized through methods such as insertion of zinc metal into alkyl halides, functional group exchange, and transmetallation. Key reactions involving organozinc reagents include the Reformatsky reaction, Simmons-Smith reaction, Negishi coupling, Fukuyama coupling, and Barbier reaction. Organozincates, which involve sodium or lithium zincates, also participate in C-C bond forming reactions.
Este documento describe los diferentes tipos de bobinados de motores eléctricos monofásicos, incluyendo el proceso de bobinado manual, los componentes como el estator, rotor y rodamientos, y piezas de repuesto comunes. Explica conceptos como el número de ranuras, polos, y paso, los cuales son importantes para determinar las especificaciones del bobinado. También proporciona fórmulas para calcular el número de vueltas requeridas.
Este documento describe varios productos utilizados para el rebobinado de motores eléctricos, incluyendo alambre de cobre, formón, mazo, material aislante de ranura y diferentes tipos de papel aislante como papel pescado, papel Dacron, papel Mylar, papel Kapton, papel Nomex y papel Cambrex. Para cada producto se proporciona una breve descripción de sus características y usos comunes, así como rango de precios.
Gifford Lecture One: Cosmos, Time, MemorySean Carroll
Based on my book The Big Picture, this is the first of five lectures exploring how different ways of talking about the world fit together. The other four lectures are on YouTube.
O documento discute a importância da educação para o desenvolvimento econômico e social de um país. Ele destaca que países com altos níveis de educação tendem a ter populações mais saudáveis, baixos níveis de criminalidade e governos mais estáveis e responsivos. O documento conclui que investir na educação é crucial para construir uma sociedade próspera e harmoniosa.
Este documento presenta un manual para el rebobinado de motores eléctricos de inducción de manera artesanal. Explica los diferentes tipos de bobinados que se pueden realizar, los cálculos necesarios y el proceso paso a paso para desarmar un motor, construir nuevas bobinas, ensamblarlas e instalarlas. Además, detalla los costos de materiales y las utilidades que se pueden obtener al rebobinar un motor. El objetivo es brindar orientación a personas interesadas en aprender este oficio de manera práctica.
Este documento presenta varias páginas web interesantes sobre las matemáticas, incluyendo enciclopedias, calculadoras, biografías de matemáticos, juegos, problemas y más. Algunos sitios recomendados son Enciclopedia Matemática, Sectormatemática.cl, Tareas-ya.com y Matemalia.tk, los cuales ofrecen recursos educativos sobre diversos temas matemáticos de manera divertida e interactiva. El autor invita al lector a visitar estas páginas para explorar y apre
This document discusses several applications of biotechnology in medicine, including the production of human insulin, human growth hormone, vaccines, and gene therapy. It provides details on how recombinant DNA technology is used to produce these therapeutic products. Human insulin is extracted from pancreas cells and inserted into bacterial plasmids to be mass produced. Vaccines like hepatitis B vaccine involve isolating antigen genes and expressing them in yeast or bacteria. Gene therapy approaches like ex vivo therapy aim to correct genetic disorders by isolating cells, adding functional genes, and reinserting the cells.
Organozinc reagents play an important role in C-C bond formation through various reactions. They are synthesized through methods such as insertion of zinc metal into alkyl halides, functional group exchange, and transmetallation. Key reactions involving organozinc reagents include the Reformatsky reaction, Simmons-Smith reaction, Negishi coupling, Fukuyama coupling, and Barbier reaction. Organozincates, which involve sodium or lithium zincates, also participate in C-C bond forming reactions.
Este documento describe los diferentes tipos de bobinados de motores eléctricos monofásicos, incluyendo el proceso de bobinado manual, los componentes como el estator, rotor y rodamientos, y piezas de repuesto comunes. Explica conceptos como el número de ranuras, polos, y paso, los cuales son importantes para determinar las especificaciones del bobinado. También proporciona fórmulas para calcular el número de vueltas requeridas.
Este documento describe varios productos utilizados para el rebobinado de motores eléctricos, incluyendo alambre de cobre, formón, mazo, material aislante de ranura y diferentes tipos de papel aislante como papel pescado, papel Dacron, papel Mylar, papel Kapton, papel Nomex y papel Cambrex. Para cada producto se proporciona una breve descripción de sus características y usos comunes, así como rango de precios.
Gifford Lecture One: Cosmos, Time, MemorySean Carroll
Based on my book The Big Picture, this is the first of five lectures exploring how different ways of talking about the world fit together. The other four lectures are on YouTube.
O documento discute a importância da educação para o desenvolvimento econômico e social de um país. Ele destaca que países com altos níveis de educação tendem a ter populações mais saudáveis, baixos níveis de criminalidade e governos mais estáveis e responsivos. O documento conclui que investir na educação é crucial para construir uma sociedade próspera e harmoniosa.
Este documento presenta un manual para el rebobinado de motores eléctricos de inducción de manera artesanal. Explica los diferentes tipos de bobinados que se pueden realizar, los cálculos necesarios y el proceso paso a paso para desarmar un motor, construir nuevas bobinas, ensamblarlas e instalarlas. Además, detalla los costos de materiales y las utilidades que se pueden obtener al rebobinar un motor. El objetivo es brindar orientación a personas interesadas en aprender este oficio de manera práctica.
Este documento presenta varias páginas web interesantes sobre las matemáticas, incluyendo enciclopedias, calculadoras, biografías de matemáticos, juegos, problemas y más. Algunos sitios recomendados son Enciclopedia Matemática, Sectormatemática.cl, Tareas-ya.com y Matemalia.tk, los cuales ofrecen recursos educativos sobre diversos temas matemáticos de manera divertida e interactiva. El autor invita al lector a visitar estas páginas para explorar y apre
The document discusses various types of phase transformations in solids, including diffusional and diffusionless transformations. It focuses on diffusional transformations involving long-range and short-range diffusion, such as precipitation reactions where a supersaturated solid solution transforms into a more stable solid solution phase and a precipitate phase. Precipitation can occur through homogeneous or heterogeneous nucleation of the precipitate phase, and factors such as the driving force for precipitation, interfacial energy, and undercooling determine the rate of nucleation and growth.
The document provides an introduction to basic concepts in nuclear physics, including:
- Binding energy and the liquid drop model, which describes the saturation of nuclear forces.
- Nuclear dimensions and the different energy scales involved.
- The Fermi gas model, which treats nuclei as two fermion gases and can provide constants for binding energy formulas.
- The shell model, which incorporates a mean field potential and spin-orbit potential to reproduce shell structure in nuclei.
- Isospin, which treats protons and neutrons as states of a single particle to explain similarities in their behavior.
This report contains the theory behind the algorithm to find the composition of air at temperatures 200-9000 K. A C++ program for the same is hosted at my profile on GitHub.com/kcavatar.
5-Determining Equilibrium Constant General Chemistry 2OliricFabiolas
1. The document discusses calculating equilibrium constants and determining which species are dominant at equilibrium for different chemical reactions.
2. It provides rules for writing equilibrium constant expressions and examples of calculating KC and KP values using concentration or pressure data.
3. The key steps shown are converting between KC and KP using the Van't Hoff equation, and using the calculated equilibrium constant values to determine whether the equilibrium lies towards the reactants or products.
Chemical equilibrium is a state where the rates of the forward and reverse reactions are equal and the concentrations of reactants and products remain constant. Equilibrium is achieved when these conditions are met. The equilibrium constant, K, provides a quantitative measure of the position of equilibrium and can be expressed in terms of concentrations or pressures depending on whether the reaction involves gases or solutions. Factors such as concentration, pressure, temperature, and catalysis can influence the position of equilibrium based on Le Chatelier's principle.
Heat Capacity of BN and GaN binary semiconductor under high Pressure-Temperat...IOSR Journals
In this paper, we have calculated the molar heat capacity for cubic zinc blende (cZB) BN and GaN binary semiconductors at high pressure-temperature (PT). For the calculation of heat capacity, we firstly obtained the Debye temperature (ϴD) variation with temperature and at higher temperature it becomes constant with temperature in quasi-harmonic approximation limits. We have also calculated the static Debye temperature (ϴD) from elastic constant for the both BN and GaN binary semiconductors. The elastic constants are calculated from the energy-strain relation using plane wave method in DFT approach. All the calculated results are well consistence with experimental and reported data
First principles study of electronic, elastic and thermal properties of b2 ty...Alexander Decker
This document reports on a first principles study of the electronic, elastic, and thermal properties of RECd (RE = La, Ce, and Pr) intermetallic compounds using density functional theory. The compounds were found to be metallic in nature. Elastic constants were calculated and satisfied mechanical stability criteria, though values have not been experimentally measured. Among the compounds, PrCd was predicted to be most ductile based on its bulk to shear modulus ratio. Thermal properties like Debye temperature were also derived from the calculated elastic constants. This study provides the first theoretical predictions of elastic properties of these RECd intermetallic compounds.
This document outlines an experiment measuring the elastic properties of disordered solids, also known as soft gels. It describes how various soft gel samples were prepared using techniques like vulcanization and particle gelation. Single particle and two particle measurements were then taken to analyze the samples' elasticity on both microscopic and macroscopic scales. The results found universal elastic properties across different materials, with localization lengths following a near-log normal distribution and interaction forces exhibiting power-law scaling. This suggested underlying physical similarities regardless of the materials' chemical details.
This chapter of the textbook discusses electrochemistry concepts including:
- How electrode potentials and electrochemical cells are measured
- How standard electrode potentials are determined and used to predict spontaneity of reactions
- How the Nernst equation relates cell potential to concentration and allows calculation of potential for non-standard conditions
- Applications of concepts like batteries, corrosion, and electrolysis
This document summarizes a talk on the variation of fundamental constants over time. It discusses several methods for measuring potential variations, including analyses of the cosmic microwave background, quasar absorption spectra, radioactive decay rates from the natural nuclear reactor at Oklo, and comparisons of atomic clock rates. Measurements from big bang nucleosynthesis and quasar data suggest the fine structure constant may have been smaller in the early universe, varying on the order of 10^-15 per year. However, results are not conclusive and depend on theoretical models. Ongoing work using improved atomic clocks aims to more precisely measure any drift of fundamental constants like the fine structure constant and quark-mass ratios over time.
1. The document discusses chemical equilibrium, including the concepts of equilibrium, depicting equilibrium reactions with equations, the equilibrium constant K, and how the value of K relates to whether a reaction favors reactants or products.
2. It also covers heterogeneous equilibria involving solids or liquids, how the concentrations of solids and liquids do not appear in equilibrium expressions, and examples of heterogeneous equilibrium reactions like the decomposition of calcium carbonate.
3. The key aspects covered are the definition of chemical equilibrium as when forward and reverse reactions proceed at the same rate, the use of concentration ratios and partial pressures to define equilibrium constants Kc and Kp, and how heterogeneous reactions involve gases in equilibrium with solids or liquids.
This document provides an introduction to the KKR (Korringa-Kohn-Rostoker) method, a computational technique for electronic structure calculations. It describes how the KKR method uses the Green's function formalism to solve the Kohn-Sham equations and obtain the electronic density of states without explicitly calculating energy eigenvalues. The document outlines the key steps of the KKR method, including representing the crystal potential as a muffin-tin model, calculating the scattering t-matrix, and obtaining the Green's function by summing multiple scattering processes. It also discusses how the KKR method can be applied to study properties of materials with defects or disorder.
Chemical equilibrium is a state where the rates of the forward and reverse reactions are equal and the concentrations of reactants and products remain constant. The equilibrium constant, K, is a measure of the position of equilibrium and is calculated by dividing the concentrations of products by reactants. Le Châtelier's principle states that if a stress is applied to a system at equilibrium, the equilibrium will shift in a direction that counteracts the applied stress. Changes in concentration, pressure, volume, and temperature will shift equilibrium but not change K, while addition of a catalyst will not shift or change equilibrium.
Chemical equilibrium is a state where the rates of the forward and reverse reactions are equal and the concentrations of reactants and products remain constant. The equilibrium constant, K, is a measure of the position of equilibrium and is calculated by dividing the concentrations of products by reactants. Le Châtelier's principle states that if a stress is applied to a system at equilibrium, the equilibrium will shift in a direction that counteracts the applied stress. Changes in concentration, pressure, volume, and temperature will shift equilibrium but not change K, while addition of a catalyst will not shift or change equilibrium.
Here are the key steps to solve this problem:
1) Mass of coke = Volume x Density = 335 ml x 1 g/ml = 335 g
2) Temperature change = Room temperature (assume 70°F) - Coke temperature (35°F) = 70°F - 35°F = 35°F
3) Heat required to change temperature of coke = Mass x Heat capacity x Temperature change
= 335 g x 1 cal/g°C x 35°F/°C
= 335 x 1 x 35 = 11,725 cal
4) Convert calories to Joules: 11,725 cal x 4184 J/cal = 49,000 J
So the number
A New Hybrid Inversion Method For 2D Nuclear Magnetic Resonance Combining TSV...Pedro Craggett
This paper presents a new hybrid method for inverting 2D nuclear magnetic resonance (NMR) data that combines truncated singular value decomposition (TSVD) and Tikhonov regularization. The method computes the exact TSVD of the kernel matrix using its Kronecker product structure, avoiding approximations. It then solves a Tikhonov-like optimization problem using the truncated kernel. The paper also proposes using the Discrete Picard Condition to automatically select both the TSVD truncation index and Tikhonov regularization parameter. The performance of the new hybrid method is evaluated on simulated and real NMR data.
This document summarizes an experiment measuring the band gap energy (Eg) in silicon using the linear relationship between temperature and voltage for constant current in a diode. Eg was calculated from 275-333 K and agreed with known values. Eg was found to be 1.20 eV for a transistor junction and 1.17 eV for a silicon diode, varying weakly with temperature from 1.18 eV at 275 K to 1.1 eV at 335 K consistent with previous studies. The results provide an undergraduate laboratory method to determine Eg in semiconductors.
This document describes a proposed method to determine the unitarity triangle angle γ through an amplitude analysis of B± → (K+K−π+π−)DK± decays. A simulation study shows that with 1000 events and assuming rB = 0.10, a precision on γ of 15° is achievable. The analysis exploits interference between B− → D0K− and B− → Ḋ0K− decays, where the D0 and Ḋ0 decay to the four-body final state K+K−π+π−. A full decay model is formulated and the dominant D0 → K+K−π+π− amplitudes are based on a previous analysis.
The document discusses methods for calculating the Debye temperature from experimental data for mixed Na x K 1−x Cl crystals grown from aqueous solution. It describes growing 14 crystals with different compositions and doping some with ZnS. The Debye temperature was calculated using four methods: 1) from melting point data, 2) from Debye-Waller factor measurements from X-ray diffraction, 3) from microhardness values, and 4) from the Kopp-Neumann relation. The results from the first three methods were compared to the Kopp-Neumann relation to assess the accuracy of the different calculation techniques.
The document summarizes research on charge density waves in rare-earth nickelates using a mean-field approach. It first provides background on rare-earth nickelates and proposes a low-energy model Hamiltonian. It then describes the application of mean-field theory to analyze charge ordering, deriving a self-consistency equation. Numerical results from the mean-field theory show a phase transition from a uniform to a charge ordered state as a function of model parameters. The document concludes by discussing open questions regarding parameter values and the validity of the mean-field approach for describing nickelates.
HCL Notes und Domino Lizenzkostenreduzierung in der Welt von DLAUpanagenda
Webinar Recording: https://www.panagenda.com/webinars/hcl-notes-und-domino-lizenzkostenreduzierung-in-der-welt-von-dlau/
DLAU und die Lizenzen nach dem CCB- und CCX-Modell sind für viele in der HCL-Community seit letztem Jahr ein heißes Thema. Als Notes- oder Domino-Kunde haben Sie vielleicht mit unerwartet hohen Benutzerzahlen und Lizenzgebühren zu kämpfen. Sie fragen sich vielleicht, wie diese neue Art der Lizenzierung funktioniert und welchen Nutzen sie Ihnen bringt. Vor allem wollen Sie sicherlich Ihr Budget einhalten und Kosten sparen, wo immer möglich. Das verstehen wir und wir möchten Ihnen dabei helfen!
Wir erklären Ihnen, wie Sie häufige Konfigurationsprobleme lösen können, die dazu führen können, dass mehr Benutzer gezählt werden als nötig, und wie Sie überflüssige oder ungenutzte Konten identifizieren und entfernen können, um Geld zu sparen. Es gibt auch einige Ansätze, die zu unnötigen Ausgaben führen können, z. B. wenn ein Personendokument anstelle eines Mail-Ins für geteilte Mailboxen verwendet wird. Wir zeigen Ihnen solche Fälle und deren Lösungen. Und natürlich erklären wir Ihnen das neue Lizenzmodell.
Nehmen Sie an diesem Webinar teil, bei dem HCL-Ambassador Marc Thomas und Gastredner Franz Walder Ihnen diese neue Welt näherbringen. Es vermittelt Ihnen die Tools und das Know-how, um den Überblick zu bewahren. Sie werden in der Lage sein, Ihre Kosten durch eine optimierte Domino-Konfiguration zu reduzieren und auch in Zukunft gering zu halten.
Diese Themen werden behandelt
- Reduzierung der Lizenzkosten durch Auffinden und Beheben von Fehlkonfigurationen und überflüssigen Konten
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- Tipps für häufige Problembereiche, wie z. B. Team-Postfächer, Funktions-/Testbenutzer usw.
- Praxisbeispiele und Best Practices zum sofortigen Umsetzen
Threats to mobile devices are more prevalent and increasing in scope and complexity. Users of mobile devices desire to take full advantage of the features
available on those devices, but many of the features provide convenience and capability but sacrifice security. This best practices guide outlines steps the users can take to better protect personal devices and information.
More Related Content
Similar to Kirkwood-Buff Theory of Solutions and the Development of Atomistic and Coarse-Grain Force Fields
The document discusses various types of phase transformations in solids, including diffusional and diffusionless transformations. It focuses on diffusional transformations involving long-range and short-range diffusion, such as precipitation reactions where a supersaturated solid solution transforms into a more stable solid solution phase and a precipitate phase. Precipitation can occur through homogeneous or heterogeneous nucleation of the precipitate phase, and factors such as the driving force for precipitation, interfacial energy, and undercooling determine the rate of nucleation and growth.
The document provides an introduction to basic concepts in nuclear physics, including:
- Binding energy and the liquid drop model, which describes the saturation of nuclear forces.
- Nuclear dimensions and the different energy scales involved.
- The Fermi gas model, which treats nuclei as two fermion gases and can provide constants for binding energy formulas.
- The shell model, which incorporates a mean field potential and spin-orbit potential to reproduce shell structure in nuclei.
- Isospin, which treats protons and neutrons as states of a single particle to explain similarities in their behavior.
This report contains the theory behind the algorithm to find the composition of air at temperatures 200-9000 K. A C++ program for the same is hosted at my profile on GitHub.com/kcavatar.
5-Determining Equilibrium Constant General Chemistry 2OliricFabiolas
1. The document discusses calculating equilibrium constants and determining which species are dominant at equilibrium for different chemical reactions.
2. It provides rules for writing equilibrium constant expressions and examples of calculating KC and KP values using concentration or pressure data.
3. The key steps shown are converting between KC and KP using the Van't Hoff equation, and using the calculated equilibrium constant values to determine whether the equilibrium lies towards the reactants or products.
Chemical equilibrium is a state where the rates of the forward and reverse reactions are equal and the concentrations of reactants and products remain constant. Equilibrium is achieved when these conditions are met. The equilibrium constant, K, provides a quantitative measure of the position of equilibrium and can be expressed in terms of concentrations or pressures depending on whether the reaction involves gases or solutions. Factors such as concentration, pressure, temperature, and catalysis can influence the position of equilibrium based on Le Chatelier's principle.
Heat Capacity of BN and GaN binary semiconductor under high Pressure-Temperat...IOSR Journals
In this paper, we have calculated the molar heat capacity for cubic zinc blende (cZB) BN and GaN binary semiconductors at high pressure-temperature (PT). For the calculation of heat capacity, we firstly obtained the Debye temperature (ϴD) variation with temperature and at higher temperature it becomes constant with temperature in quasi-harmonic approximation limits. We have also calculated the static Debye temperature (ϴD) from elastic constant for the both BN and GaN binary semiconductors. The elastic constants are calculated from the energy-strain relation using plane wave method in DFT approach. All the calculated results are well consistence with experimental and reported data
First principles study of electronic, elastic and thermal properties of b2 ty...Alexander Decker
This document reports on a first principles study of the electronic, elastic, and thermal properties of RECd (RE = La, Ce, and Pr) intermetallic compounds using density functional theory. The compounds were found to be metallic in nature. Elastic constants were calculated and satisfied mechanical stability criteria, though values have not been experimentally measured. Among the compounds, PrCd was predicted to be most ductile based on its bulk to shear modulus ratio. Thermal properties like Debye temperature were also derived from the calculated elastic constants. This study provides the first theoretical predictions of elastic properties of these RECd intermetallic compounds.
This document outlines an experiment measuring the elastic properties of disordered solids, also known as soft gels. It describes how various soft gel samples were prepared using techniques like vulcanization and particle gelation. Single particle and two particle measurements were then taken to analyze the samples' elasticity on both microscopic and macroscopic scales. The results found universal elastic properties across different materials, with localization lengths following a near-log normal distribution and interaction forces exhibiting power-law scaling. This suggested underlying physical similarities regardless of the materials' chemical details.
This chapter of the textbook discusses electrochemistry concepts including:
- How electrode potentials and electrochemical cells are measured
- How standard electrode potentials are determined and used to predict spontaneity of reactions
- How the Nernst equation relates cell potential to concentration and allows calculation of potential for non-standard conditions
- Applications of concepts like batteries, corrosion, and electrolysis
This document summarizes a talk on the variation of fundamental constants over time. It discusses several methods for measuring potential variations, including analyses of the cosmic microwave background, quasar absorption spectra, radioactive decay rates from the natural nuclear reactor at Oklo, and comparisons of atomic clock rates. Measurements from big bang nucleosynthesis and quasar data suggest the fine structure constant may have been smaller in the early universe, varying on the order of 10^-15 per year. However, results are not conclusive and depend on theoretical models. Ongoing work using improved atomic clocks aims to more precisely measure any drift of fundamental constants like the fine structure constant and quark-mass ratios over time.
1. The document discusses chemical equilibrium, including the concepts of equilibrium, depicting equilibrium reactions with equations, the equilibrium constant K, and how the value of K relates to whether a reaction favors reactants or products.
2. It also covers heterogeneous equilibria involving solids or liquids, how the concentrations of solids and liquids do not appear in equilibrium expressions, and examples of heterogeneous equilibrium reactions like the decomposition of calcium carbonate.
3. The key aspects covered are the definition of chemical equilibrium as when forward and reverse reactions proceed at the same rate, the use of concentration ratios and partial pressures to define equilibrium constants Kc and Kp, and how heterogeneous reactions involve gases in equilibrium with solids or liquids.
This document provides an introduction to the KKR (Korringa-Kohn-Rostoker) method, a computational technique for electronic structure calculations. It describes how the KKR method uses the Green's function formalism to solve the Kohn-Sham equations and obtain the electronic density of states without explicitly calculating energy eigenvalues. The document outlines the key steps of the KKR method, including representing the crystal potential as a muffin-tin model, calculating the scattering t-matrix, and obtaining the Green's function by summing multiple scattering processes. It also discusses how the KKR method can be applied to study properties of materials with defects or disorder.
Chemical equilibrium is a state where the rates of the forward and reverse reactions are equal and the concentrations of reactants and products remain constant. The equilibrium constant, K, is a measure of the position of equilibrium and is calculated by dividing the concentrations of products by reactants. Le Châtelier's principle states that if a stress is applied to a system at equilibrium, the equilibrium will shift in a direction that counteracts the applied stress. Changes in concentration, pressure, volume, and temperature will shift equilibrium but not change K, while addition of a catalyst will not shift or change equilibrium.
Chemical equilibrium is a state where the rates of the forward and reverse reactions are equal and the concentrations of reactants and products remain constant. The equilibrium constant, K, is a measure of the position of equilibrium and is calculated by dividing the concentrations of products by reactants. Le Châtelier's principle states that if a stress is applied to a system at equilibrium, the equilibrium will shift in a direction that counteracts the applied stress. Changes in concentration, pressure, volume, and temperature will shift equilibrium but not change K, while addition of a catalyst will not shift or change equilibrium.
Here are the key steps to solve this problem:
1) Mass of coke = Volume x Density = 335 ml x 1 g/ml = 335 g
2) Temperature change = Room temperature (assume 70°F) - Coke temperature (35°F) = 70°F - 35°F = 35°F
3) Heat required to change temperature of coke = Mass x Heat capacity x Temperature change
= 335 g x 1 cal/g°C x 35°F/°C
= 335 x 1 x 35 = 11,725 cal
4) Convert calories to Joules: 11,725 cal x 4184 J/cal = 49,000 J
So the number
A New Hybrid Inversion Method For 2D Nuclear Magnetic Resonance Combining TSV...Pedro Craggett
This paper presents a new hybrid method for inverting 2D nuclear magnetic resonance (NMR) data that combines truncated singular value decomposition (TSVD) and Tikhonov regularization. The method computes the exact TSVD of the kernel matrix using its Kronecker product structure, avoiding approximations. It then solves a Tikhonov-like optimization problem using the truncated kernel. The paper also proposes using the Discrete Picard Condition to automatically select both the TSVD truncation index and Tikhonov regularization parameter. The performance of the new hybrid method is evaluated on simulated and real NMR data.
This document summarizes an experiment measuring the band gap energy (Eg) in silicon using the linear relationship between temperature and voltage for constant current in a diode. Eg was calculated from 275-333 K and agreed with known values. Eg was found to be 1.20 eV for a transistor junction and 1.17 eV for a silicon diode, varying weakly with temperature from 1.18 eV at 275 K to 1.1 eV at 335 K consistent with previous studies. The results provide an undergraduate laboratory method to determine Eg in semiconductors.
This document describes a proposed method to determine the unitarity triangle angle γ through an amplitude analysis of B± → (K+K−π+π−)DK± decays. A simulation study shows that with 1000 events and assuming rB = 0.10, a precision on γ of 15° is achievable. The analysis exploits interference between B− → D0K− and B− → Ḋ0K− decays, where the D0 and Ḋ0 decay to the four-body final state K+K−π+π−. A full decay model is formulated and the dominant D0 → K+K−π+π− amplitudes are based on a previous analysis.
The document discusses methods for calculating the Debye temperature from experimental data for mixed Na x K 1−x Cl crystals grown from aqueous solution. It describes growing 14 crystals with different compositions and doping some with ZnS. The Debye temperature was calculated using four methods: 1) from melting point data, 2) from Debye-Waller factor measurements from X-ray diffraction, 3) from microhardness values, and 4) from the Kopp-Neumann relation. The results from the first three methods were compared to the Kopp-Neumann relation to assess the accuracy of the different calculation techniques.
The document summarizes research on charge density waves in rare-earth nickelates using a mean-field approach. It first provides background on rare-earth nickelates and proposes a low-energy model Hamiltonian. It then describes the application of mean-field theory to analyze charge ordering, deriving a self-consistency equation. Numerical results from the mean-field theory show a phase transition from a uniform to a charge ordered state as a function of model parameters. The document concludes by discussing open questions regarding parameter values and the validity of the mean-field approach for describing nickelates.
Similar to Kirkwood-Buff Theory of Solutions and the Development of Atomistic and Coarse-Grain Force Fields (20)
HCL Notes und Domino Lizenzkostenreduzierung in der Welt von DLAUpanagenda
Webinar Recording: https://www.panagenda.com/webinars/hcl-notes-und-domino-lizenzkostenreduzierung-in-der-welt-von-dlau/
DLAU und die Lizenzen nach dem CCB- und CCX-Modell sind für viele in der HCL-Community seit letztem Jahr ein heißes Thema. Als Notes- oder Domino-Kunde haben Sie vielleicht mit unerwartet hohen Benutzerzahlen und Lizenzgebühren zu kämpfen. Sie fragen sich vielleicht, wie diese neue Art der Lizenzierung funktioniert und welchen Nutzen sie Ihnen bringt. Vor allem wollen Sie sicherlich Ihr Budget einhalten und Kosten sparen, wo immer möglich. Das verstehen wir und wir möchten Ihnen dabei helfen!
Wir erklären Ihnen, wie Sie häufige Konfigurationsprobleme lösen können, die dazu führen können, dass mehr Benutzer gezählt werden als nötig, und wie Sie überflüssige oder ungenutzte Konten identifizieren und entfernen können, um Geld zu sparen. Es gibt auch einige Ansätze, die zu unnötigen Ausgaben führen können, z. B. wenn ein Personendokument anstelle eines Mail-Ins für geteilte Mailboxen verwendet wird. Wir zeigen Ihnen solche Fälle und deren Lösungen. Und natürlich erklären wir Ihnen das neue Lizenzmodell.
Nehmen Sie an diesem Webinar teil, bei dem HCL-Ambassador Marc Thomas und Gastredner Franz Walder Ihnen diese neue Welt näherbringen. Es vermittelt Ihnen die Tools und das Know-how, um den Überblick zu bewahren. Sie werden in der Lage sein, Ihre Kosten durch eine optimierte Domino-Konfiguration zu reduzieren und auch in Zukunft gering zu halten.
Diese Themen werden behandelt
- Reduzierung der Lizenzkosten durch Auffinden und Beheben von Fehlkonfigurationen und überflüssigen Konten
- Wie funktionieren CCB- und CCX-Lizenzen wirklich?
- Verstehen des DLAU-Tools und wie man es am besten nutzt
- Tipps für häufige Problembereiche, wie z. B. Team-Postfächer, Funktions-/Testbenutzer usw.
- Praxisbeispiele und Best Practices zum sofortigen Umsetzen
Threats to mobile devices are more prevalent and increasing in scope and complexity. Users of mobile devices desire to take full advantage of the features
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AI 101: An Introduction to the Basics and Impact of Artificial IntelligenceIndexBug
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Welcome to UiPath Test Automation using UiPath Test Suite series part 6. In this session, we will cover Test Automation with generative AI and Open AI.
UiPath Test Automation with generative AI and Open AI webinar offers an in-depth exploration of leveraging cutting-edge technologies for test automation within the UiPath platform. Attendees will delve into the integration of generative AI, a test automation solution, with Open AI advanced natural language processing capabilities.
Throughout the session, participants will discover how this synergy empowers testers to automate repetitive tasks, enhance testing accuracy, and expedite the software testing life cycle. Topics covered include the seamless integration process, practical use cases, and the benefits of harnessing AI-driven automation for UiPath testing initiatives. By attending this webinar, testers, and automation professionals can gain valuable insights into harnessing the power of AI to optimize their test automation workflows within the UiPath ecosystem, ultimately driving efficiency and quality in software development processes.
What will you get from this session?
1. Insights into integrating generative AI.
2. Understanding how this integration enhances test automation within the UiPath platform
3. Practical demonstrations
4. Exploration of real-world use cases illustrating the benefits of AI-driven test automation for UiPath
Topics covered:
What is generative AI
Test Automation with generative AI and Open AI.
UiPath integration with generative AI
Speaker:
Deepak Rai, Automation Practice Lead, Boundaryless Group and UiPath MVP
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In this work, we equipped AFL, a popular fuzzer, with DIAR and examined two critical Linux libraries -- Libxml's xmllint, a tool for parsing xml documents, and Binutil's readelf, an essential debugging and security analysis command-line tool used to display detailed information about ELF (Executable and Linkable Format). Our preliminary results show that AFL+DIAR does not only discover new paths more quickly but also achieves higher coverage overall. This work thus showcases how starting with lean and optimized seeds can lead to faster, more comprehensive fuzzing campaigns -- and DIAR helps you find such seeds.
- These are slides of the talk given at IEEE International Conference on Software Testing Verification and Validation Workshop, ICSTW 2022.
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Topics covered:
CI/CD with in UiPath
End-to-end overview of CI/CD pipeline with Azure devops
Speaker:
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For the full video of this presentation, please visit: https://www.edge-ai-vision.com/2024/06/building-and-scaling-ai-applications-with-the-nx-ai-manager-a-presentation-from-network-optix/
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In this presentation, van Emden covers the basics of scaling edge AI solutions using the Nx tool kit. He emphasizes the process of developing AI models and deploying them globally. He also showcases the conversion of AI models and the creation of effective edge AI pipelines, with a focus on pre-processing, model conversion, selecting the appropriate inference engine for the target hardware and post-processing.
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HCL Notes and Domino License Cost Reduction in the World of DLAUpanagenda
Webinar Recording: https://www.panagenda.com/webinars/hcl-notes-and-domino-license-cost-reduction-in-the-world-of-dlau/
The introduction of DLAU and the CCB & CCX licensing model caused quite a stir in the HCL community. As a Notes and Domino customer, you may have faced challenges with unexpected user counts and license costs. You probably have questions on how this new licensing approach works and how to benefit from it. Most importantly, you likely have budget constraints and want to save money where possible. Don’t worry, we can help with all of this!
We’ll show you how to fix common misconfigurations that cause higher-than-expected user counts, and how to identify accounts which you can deactivate to save money. There are also frequent patterns that can cause unnecessary cost, like using a person document instead of a mail-in for shared mailboxes. We’ll provide examples and solutions for those as well. And naturally we’ll explain the new licensing model.
Join HCL Ambassador Marc Thomas in this webinar with a special guest appearance from Franz Walder. It will give you the tools and know-how to stay on top of what is going on with Domino licensing. You will be able lower your cost through an optimized configuration and keep it low going forward.
These topics will be covered
- Reducing license cost by finding and fixing misconfigurations and superfluous accounts
- How do CCB and CCX licenses really work?
- Understanding the DLAU tool and how to best utilize it
- Tips for common problem areas, like team mailboxes, functional/test users, etc
- Practical examples and best practices to implement right away
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Kirkwood-Buff Theory of Solutions and the Development of Atomistic and Coarse-Grain Force Fields
1. Kirkwood-Buff Theory of Solutions and the
Development of Atomistic and Coarse-Grain Force
Fields
Nikos Bentenitis
Department of Chemistry and Biochemistry
Southwestern University
Georgetown, Texas, USA
bentenin@southwestern.edu
July 15, 2011
2. 1 Introduction
Challenges with common force fields for biomolecular
simulations
The Kirkwood-Buff theory
The application of the Kirkwood-Buff theory
2 Kirkwood-Buff derived all-atom force fields
The Kirkwood-Buff approach to developing force fields
Molecular dynamics engine
Details of molecular dynamics simulations
Kirkwood-Buff force fields developed to-date
Kirkwood-Buff force field for thiols, sulfides and disulfides
3 A coarse-grain force field for an ionic liquid in water
The structure of ionic liquids in water
Methodology for developing a coarse-grain force field for an
ionic liquid
The current state of development of the coarse-grain force
field
3. References
Molecular Theory of Solutions by Review article in Modeling Solvent
Arieh Ben-Naim Environments ed. Michael Feig
4. Force fields determine the quality of computer simulations
The structure of solutions explains solvation
Computer simulations can predict the structure of solutions
The quality of computer simulations depends on the quality of
the force fields which include several simplifications:
Transferable and additive intermolecular potentials
Effective charges (polarization is time-consuming)
Simplified water models:
AMBER TIP3P
CHARMM Modified TIP3P
GROMOS SPC
OPLS TIP3P, TIP4P
5. Effective charges of common force fields do not come from
experimental data of solutions at finite concentrations
van der Waals interactions
AMBER Density, ∆Hvap of pure liquids
CHARMM Ab initio interactions on rigid molecules
GROMOS Atomic polarizabilities
OPLS Thermodynamic properties and structure of pure liquids
Effective charges
AMBER Fit to gas-phase ab initio electrostatic potential surface
CHARMM Scaled gas-phase ab initio charges
GROMOS Pure liquids and ∆Hsolv
OPLS Thermodynamic properties and structure of pure liquids
6. Common force fields predict excessive aggregation of RNA
and NMA aqueous solutions
RNA in KCl solution simulated with Ammonium sulfate in water simulated
AMBER with GROMOS 45a3
7. The Kirkwood-Buff theory of solutions has attracted
considerable attention
Working definition of the Kirkwood-Buff theory
An exact theory that relates the structure of a solution to its
thermodynamic properties
Published in 1951 by
Kirkwood and Buff.
First applied to methanol
solutions in 1972 by
Ben-Naim.
Inverse theory was developed
in 1977 by Ben-Naim.
8. The Kirkwood-Buff integral is central to the theory
Definition of the KB integral
g (r )
R
G (R) = [g (r ) − 1]4πr 2 dr
0
G (r ) Note the r 2 !
9. The limiting value of the KB integral condenses
information on solution structure to the limit of large
distances
R
Gij (R) = lim [gij (r ) − 1] 4πr 2 dr
R→ ∞ 0
There are as many KB integrals as the species that are defined
Gij ’s are sensitive to solution structure
Gij ’s measure the affinity between species i and species j
The KB theory has several attributes
It can be applied to any stable mixture regardless of the number of
components
It applies to any molecule regardless of its size and complexity
It is easily calculated from computer simulations
10. The inverse KB theory connects thermodynamic properties
of solutions to the KB integrals
For a two component system the KB theory connects
three thermodynamic properties of the solution, and its
components
the isothermal compressibility of the solution, κT
the partial molar volumes of one component, either V 1 or V 2
the partial derivative of the chemical potential of one
component, either (∂µ1 /∂x1 )T ,P or (∂µ2 /∂x2 )T ,P
to three KB integrals
G11 , that measures the affinity among species 1
G22 , that measures the affinity among species 2
G12 = G21 , that measures the affinity among species 1 and
species 2
11. The inverse KB theory connects thermodynamic properties
of solutions to the KB integrals
For a two component system
1 ρ2 V 2 ρ
G11 = kB T κT − +
ρ1 ρ1 D
1 ρ1 V 1 ρ
G22 = kB T κT − +
ρ2 ρ2 D
V2
G12 = kB T κT − ρV 1
D
x1 ∂µ1
D=
kB T ∂x1 T ,P
ρ = ρ1 + ρ2
12. Ideal solutions may result from different radial distribution
functions
The chemical potential of an ideal solution in the mole-fraction
scale:
µi = µo (T , P) + kB T ln xi
i
The quantity:
x1 ∂µ1
D= = 1 ⇒ G11 + G22 − 2G12 = 0
kB T ∂x1 T ,P
Gij ’s do not need to be all zero
There are several ways by which the condition
G11 + G22 − 2G12 = 0 can be met
13. Ideal solutions may result from different radial distribution
functions
solvation shells at same distances but solvation shells of same magnitude but
of different magnitude at different distances
14. Kirkwood-Buff integrals depend on how well fitting
equations describe experimental activity coeffients.
Example: Ethanol in Water
Ben-Naim, A., J. Chem. Phys., 1977 Ben-Naim, A., Molecular Theory of Solutions, 2006
15. Excess coordination numbers are more convenient than KB
integrals for comparing theory with simulation
Working definition
Excess coordination numbers, Nij = ρi Gij , measure the excess (or
deficit) of species around a particle in a solution compared to that
in a random solution.
Excess coordination numbers are
less noisy at concentrations where the KB integrals are noisy
more intuitive to interpret
16. Paul Smith at Kansas State University was the first to
develop a force field based on the KB integrals
17. KB-derived force fields are based on a few principles
Principles
The force fields should be simple enough to allow large
long-time simulations of biomolecules
The number atom types should be kept to a minimum
Sources of data
Bond and angle parameters from the GROMOS force field
Lennard-Jones parameters of non-polar groups from the
GROMOS force field
Dihedral potentials from quantum mechanical calculations
Water model: SPC/E
Lennard-Jones parameters for polar groups are found by
reproducing the
density of the pure liquid for liquids solutes,
density of the pure crystal for solid solutes
19. Gromacs is an effective tool for molecular dynamics
simulations
Gromacs
is efficiently parallelized for multi-processor, multi-core
computers
uses checkpoint files for accurate restarting of simulations
has a series of useful utility programs for the calculation of
self-diffusion coefficients
dielectric constants
radial distribution functions
is continuously developed (future versions will run on
computers with Graphical Processing Units)
20. Simulations are performed under standardized conditions
The NpT ensemble at 1 atm and experimental temperature is
used
Simulation boxes range between 75 – 1000 nm3
Equilibration of 1–2 ns and production runs of up to 10–40 ns
The Berendsen barostat, and the velocity-rescale thermostat
control pressure and temperature
Bonds are constrained using LINCS
Electrostatic interactions are calculated using the
particle-mesh-Ewald summation
Electrostatic and van der Waals interactions are calculated
with cut-off distances of 1.2 nm and 1.5 nm
21. Several Kirkwood-Buff derived force fields have been
developed to-date
Species Reference
Acetone Weerasinghe & Smith, 2003
Urea Weerasinghe & Smith, 2003
Na+ , Cl− , Weerasinghe & Smith, 2003
GuCl Weerasinghe & Smith, 2004
Amides Kang & Smith, 2005
tert-Butanol Lee & van der Vegt, 2005
Methanol Weerasinghe & Smith, 2006
Thiols, sulfides, disulfides Bentenitis, Cox & Smith, 2009
Li+ , K+ Hess & van der Vegt, 2009
Li+ , K+ , Rb+ , Cs+ Klasczyk & Knecht, 2010
Alkali metal halides Gee et. al, 2011
Aromatic amino-acids Ploetz & Smith (in press)
22. KB-derived force field agrees quantitatively with
experimental data for dimethylsulfide/methanol
(MSM/MOH) solutions
20
— MSM/MSM
— MOH/MOH
15 — MSM/MOH
ooo KBFF
10
••• Lubna et al. FF
£¥
¤
5
• KBFF for MOH incompatible
with Lubna et al.’s
• Quantitative disagreement at
0
high MSM mole-fractions
because of uncertainties in
-5 estimating experimental and
simulation excess coordination
numbers
-10
0.0 0.2 0.4
¡
¢
¡ 0.6 0.8
Excess coordination numbers as a function of
1.0
dimethylsulfide mole-fraction
23. KB-derived force field agrees quantitatively with
experimental data for methanethiol/methanol
(MSH/MOH) solutions
4
— MSH/MSH
— MOH/MOH
3 — MSH/MOH
ooo KBFF
2
¤
1
¦
¥ • Only one adjustable
parameter: charge on Sulfur
0
-1
-2
0.0 0.2 0.4
¡
¢
£ 0.6 0.8
Excess coordination numbers as a function of
1.0
methanethiol mole-fraction
24. KB derived force field agrees quantitatively with
experimental data for dimethyl disulfide/methanol
(DDS/MOH) solutions
8
— DDS/DDS
— MOH/MOH
6 k
— DDS/MOH
ooo KBFF
4
£
2
0
¥
¤ • Same single adjustable
parameter: charge on Sulfur,
same as for MSH
• Single parameter reproduces
-2
experimental KB integrals over
the entire concentration range
-4
-6
0.0 0.2 0.4
¡
¡
¢ 0.6 0.8
Excess coordination numbers as a function of
1.0
dimethyl disulfide mole-fraction
25. Ionic liquids show promise as “green” solvents
Ionic liquids
consist of organic cation and inorganic or organic anion
are liquid at room temperature with negligible vapor pressure
are promising “green” solvents
small amounts of solvents may change properties drastically
BF−
4
1-Butyl-3-methylimidazolium cation, bmim+
26. [bmim][BF4 ] and water show a high degree of aggregation
• Aggregation has been verified
by both vapor-pressure
measurements and by SANS
• The physical reason for this
aggregation is uncertain and
simulations may provide
insights
Problem
All-atom simulations require
large boxes
Solution
Coarse-graining should help
KB integrals as a function of [bmim][BF4 ]
mole-fraction
28. The approach by Villa, Peter & van der Vegt (2010,
JCTC) for benzene in water is the basis for the method
ꝏ AA-PMF r
ഠ ഠ ഠ
ഠ
◌ஂ ◌ஂ ◌ஂ ◌ஂ ഠ
CG-PMF (excl) r
ꝏ
ഠ ഠ
ഠ ഠ ഠ ഠ ഠ
29. The approach by Villa, Peter & van der Vegt (2010,
JCTC) for benzene in water is the basis for the method
CG AA CG
Vpmf = Vpmf - Vpmf ,excl
30. Potentials developed from a combination of iterative
Boltzmann inversion and potential of mean force
calculations
31. Potentials developed from a combination of iterative
Boltzmann inversion and potential of mean force
calculations
1 Select the Lopes et al. all-atom force field
2 Simulate pure water to get the water-water potential by
iterative Boltzmann inversion
3 Simulate one [bmim][BF4 ] ion-pair in water to get
1 the 3 bonded potentials of bmim+ by Boltzmann inversion
2 the 4 bead/water potentials by iterative Boltzmann inversion
4 For the bead-water potentials use ethane, [mmim]+ , and
BF− , calculate the potential of mean force between pairs of
4
all bead combinations in water
1 first, using an AA force field and
2 then, using the CG potentials from step 3.2, excluding the
same-bead potentials.
3 Subtract the potential from step 4.2 from that of step 4.1.
32. The potential for [mmim]+ , and BF− is typical
4
CG AA CG
Vpmf = Vpmf - Vpmf ,excl
10
5
U / kJ mol-1
0
−5
−10
0.2 0.4 0.6 0.8 1
r / nm
33. KB integrals from all-atom and coarse grain force fields do
not agree
100
All-atom Water/Water
0
Coarse-grain Water/Water
Gij (cm3/mol)
All-atom Ion/Ion
−200
Coarse-grain Ion/Ion
−300
0 0.025 0.05 0.075 0.1 0.125
xs
34. KB integrals from all-atom force field and experiment do
not agree
3000 Experimental Water/Water
2000
Gij (cm3/mol)
Experimental Ion/Ion
Simulation Water/Water
0
Simulation Ion/Ion
0 0.025 0.05 xs 0.075 0.1 0.125
35. Future work will focus on improvement of all-atom and
coarse-grain force fields
1 Improvement of the all-atom force field
Existing methdology using viscosity as a target property in
Florian M¨ller-Plathe’s group
u
Use of Kirkwood-Buff integrals. There has been a flood of
data recently on activity coefficients of ionic liquids in water
2 Improvement of the coarse-grain force field
Alternative mapping schemes
Alternative water-water potentials
Development of bead-water potentials using iterative
Boltzmann inversion with the KB integrals as the target
property
36. The work would not have been accomplished without the
help of
1 People
Paul Smith (Kansas State University)
Nico van der Vegt, Florian M¨ller-Plathe (Technical University
u
of Darmstadt)
Meagan Mullins, Alex Zamora and Nick Cox (Southwestern
University)
Emiliano Brini, Hossein Ali Karimi Varzaneh (Technical
University of Darmstadt)
2 Funding agencies
National Institutes of Health
Welch Foundation
Fleming Foundation