The document discusses the combined role of thermodynamics and kinetics in the growth of binary superlattice colloidal crystals. It presents a computational framework using Monte Carlo simulations and perturbation theory to model crystal nucleation and growth while accounting for the effects of compositional ordering and kinetic limitations. The results show that kinetics can significantly alter the equilibrium phase diagram by affecting the attainable compositional order during crystal formation and growth.
IOSR Journal of Applied Physics (IOSR-JAP) is an open access international journal that provides rapid publication (within a month) of articles in all areas of physics and its applications. The journal welcomes publications of high quality papers on theoretical developments and practical applications in applied physics. Original research papers, state-of-the-art reviews, and high quality technical notes are invited for publications.
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Quantum Dynamics of the HO + CO H + CO2 Reaction on an Accurate Potential Energy Surface
IOSR Journal of Applied Physics (IOSR-JAP) is an open access international journal that provides rapid publication (within a month) of articles in all areas of physics and its applications. The journal welcomes publications of high quality papers on theoretical developments and practical applications in applied physics. Original research papers, state-of-the-art reviews, and high quality technical notes are invited for publications.
This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz301064w
Quantum Dynamics of the HO + CO H + CO2 Reaction on an Accurate Potential Energy Surface
I show how much GW corrections are important not only for the band structure but also in the calculation of the electron-phonon matrix elements. I present different examples and comparison with the experimental results.
This talk was presented at the 22nd International conference on Surface Modification Technology, 22-24 September 2008, in Trollhattan, Sweden. It describes some recent computational research work carried out using molecular dynamics methods to calculate physical properties, including viscosity, of liquid nickel over a wide temperature range.
The electronic band parameters calculated by the Triangular potential model f...IOSR Journals
This work reports on theoretical investigation of superlattices based on Cd1-xZnxS quantum dots
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Efficiency Improvement of p-i-n Structure over p-n Structure and Effect of p-...iosrjce
IOSR Journal of Applied Physics (IOSR-JAP) is a double blind peer reviewed International Journal that provides rapid publication (within a month) of articles in all areas of physics and its applications. The journal welcomes publications of high quality papers on theoretical developments and practical applications in applied physics. Original research papers, state-of-the-art reviews, and high quality technical notes are invited for publications.
Investigation of Steady-State Carrier Distribution in CNT Porins in Neuronal ...Kyle Poe
In this work, the carrier distribution of a carbon nanotube inserted into the spinal ganglion neuronal membrane is examined. After primary characterization based on previous work, the nanotube is approximated as a one-dimensional system, and the Poisson and Schrödinger equations are solved using an iterative finite-difference scheme. It was found that carriers aggregate near the center of the tube, with a negative carrier density of ⟨ρn⟩ = 7.89 × 10^13 cm−3 and positive carrier density of ⟨ρp⟩ = 3.85 × 10^13 cm−3. In future work, the erratic behavior of convergence will be investigated.
Plenary lecture of the XIV SBPMat Meeting, given by Prof. Nader Engheta (University of Pennsylvania) on September 28, 2015, in Rio de Janeiro (Brazil).
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Abstract: Powered by methodological breakthroughs and computing advances, electronic structure methods have today become an indispensable toolkit in the materials designer’s arsenal. In this talk, I will discuss two emerging trends that holds the promise to continue to push the envelope in computational design of materials. The first trend is the development of robust software and data frameworks for the automatic generation, storage and analysis of materials data sets. The second is the advent of reliable central materials data repositories, such as the Materials Project, which provides the research community with efficient access to large quantities of property information that can be mined for trends or new materials. I will show how we have leveraged on these new tools to accelerate discovery and design in energy and structural materials as well as our efforts in contributing back to the community through further tool or data development. I will also provide my perspective on future challenges in high-throughput computational materials design.
I show how much GW corrections are important not only for the band structure but also in the calculation of the electron-phonon matrix elements. I present different examples and comparison with the experimental results.
This talk was presented at the 22nd International conference on Surface Modification Technology, 22-24 September 2008, in Trollhattan, Sweden. It describes some recent computational research work carried out using molecular dynamics methods to calculate physical properties, including viscosity, of liquid nickel over a wide temperature range.
The electronic band parameters calculated by the Triangular potential model f...IOSR Journals
This work reports on theoretical investigation of superlattices based on Cd1-xZnxS quantum dots
embedded in an insulating material. This system, assumed to a series of flattened cylindrical quantum dots with
a finite barrier at the boundary, is studied using the triangular potential. The electronic states and the effective
mass of 1 Γ miniband have been computed as a function of inter-quantum dot separation for different zinc
compositions. Calculations have been made for electrons, heavy holes and light holes. Results are discussed and
compared with those of the Kronig-Penney and sinusoidal potentials
Efficiency Improvement of p-i-n Structure over p-n Structure and Effect of p-...iosrjce
IOSR Journal of Applied Physics (IOSR-JAP) is a double blind peer reviewed International Journal that provides rapid publication (within a month) of articles in all areas of physics and its applications. The journal welcomes publications of high quality papers on theoretical developments and practical applications in applied physics. Original research papers, state-of-the-art reviews, and high quality technical notes are invited for publications.
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In this work, the carrier distribution of a carbon nanotube inserted into the spinal ganglion neuronal membrane is examined. After primary characterization based on previous work, the nanotube is approximated as a one-dimensional system, and the Poisson and Schrödinger equations are solved using an iterative finite-difference scheme. It was found that carriers aggregate near the center of the tube, with a negative carrier density of ⟨ρn⟩ = 7.89 × 10^13 cm−3 and positive carrier density of ⟨ρp⟩ = 3.85 × 10^13 cm−3. In future work, the erratic behavior of convergence will be investigated.
Plenary lecture of the XIV SBPMat Meeting, given by Prof. Nader Engheta (University of Pennsylvania) on September 28, 2015, in Rio de Janeiro (Brazil).
This is the plenary talk given by Prof Shyue Ping Ong at the 57th Sanibel Symposium held on St Simon's Island in Georgia, USA.
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Safalta Digital marketing institute in Noida, provide complete applications that encompass a huge range of virtual advertising and marketing additives, which includes search engine optimization, virtual communication advertising, pay-per-click on marketing, content material advertising, internet analytics, and greater. These university courses are designed for students who possess a comprehensive understanding of virtual marketing strategies and attributes.Safalta Digital Marketing Institute in Noida is a first choice for young individuals or students who are looking to start their careers in the field of digital advertising. The institute gives specialized courses designed and certification.
for beginners, providing thorough training in areas such as SEO, digital communication marketing, and PPC training in Noida. After finishing the program, students receive the certifications recognised by top different universitie, setting a strong foundation for a successful career in digital marketing.
June 3, 2024 Anti-Semitism Letter Sent to MIT President Kornbluth and MIT Cor...Levi Shapiro
Letter from the Congress of the United States regarding Anti-Semitism sent June 3rd to MIT President Sally Kornbluth, MIT Corp Chair, Mark Gorenberg
Dear Dr. Kornbluth and Mr. Gorenberg,
The US House of Representatives is deeply concerned by ongoing and pervasive acts of antisemitic
harassment and intimidation at the Massachusetts Institute of Technology (MIT). Failing to act decisively to ensure a safe learning environment for all students would be a grave dereliction of your responsibilities as President of MIT and Chair of the MIT Corporation.
This Congress will not stand idly by and allow an environment hostile to Jewish students to persist. The House believes that your institution is in violation of Title VI of the Civil Rights Act, and the inability or
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The House of Representatives will not countenance the use of federal funds to indoctrinate students into hateful, antisemitic, anti-American supporters of terrorism. Investigations into campus antisemitism by the Committee on Education and the Workforce and the Committee on Ways and Means have been expanded into a Congress-wide probe across all relevant jurisdictions to address this national crisis. The undersigned Committees will conduct oversight into the use of federal funds at MIT and its learning environment under authorities granted to each Committee.
• The Committee on Education and the Workforce has been investigating your institution since December 7, 2023. The Committee has broad jurisdiction over postsecondary education, including its compliance with Title VI of the Civil Rights Act, campus safety concerns over disruptions to the learning environment, and the awarding of federal student aid under the Higher Education Act.
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The Combined Role of Thermodynamics and Kinetics in the Growth of Colloidal Binary Superlattice Crystals
1. The Combined Role of Thermodynamics and Kinetics in the Growth of Colloidal Binary Superlattice Crystals Talid Sinno, Raynaldo T. Scarlett, Marie T. Ung, John C. Crocker Department of Chemical and Biomolecular Engineering University of Pennsylvania Philadelphia, PA 19104, U.S.A NSF-NIRT (CTS-0404259), CBET-0829045
2. Examples of Engineered Colloidal Self-Assembly Interaction Type Intermolecular External Manoharan et al., Science (2003) Kim et al., Langmuir (2006) Depletion Electrostatic Tierno et al. , PRL (2008) Magnetic Biancanello et al., PRL (2005) DNA-Mediated Capillarity Forces Spheres Surface Modified Spheres Multi-spheres Engineered Particles Hard Sphere RHCP Fluid 0.545 0.494 Zhang et al., Soft Matter (2009) Electric with DNA Leunissen et al., Nature (2005) 1 μ m 20 μ m
3. Directed Assembly of DNA-Functionalized Colloids S: Spacer L: Linker Inter-particle interactions are driven by: The DNA hybridization energy within each bridge. (Average) number of bridges between particles. 1. Tunable interaction strength 2. Multi-component systems Engineered DNA-sequence Eg. Mirkin, Gang Eg. Crocker Nature (2008) PRL (2005) S S SS bridge S S L SLS bridge
4. Timeline of DNA-Mediated Self-Assembly of Colloidal Particles (1996) Aggregates Mirkin et. al., Nature (1996) (2005) Crystals Biancanello et al., PRL (2005) (2008) Superlattice Crystals Nykypanchuk et al., Nature (2008) Park et al., Nature (2008) Kim, Scarlett, et al. , Nature Materials (2009) (2009) Solid Solution Crystals (2009) Ordered 2D Nanoparticle Arrays Cheng et al. , Nature Materials (2009) (nm) ( μ m)
5. Resulting Pair-Potential Agrees Well with Direct Experimental Measurements Biancanello, P. et al. , Phys. Rev. Lett. , (2005) Resulting pair potential is a direct input to simulation (e.g. MD, BD, MC). = Probability profile of the spacer cloud Attractive Energy: h x = Total Gibbs free energy William Rogers, Crocker Lab
6. Qualitative Expectations for the (A:B) Binary Phase Diagram Compositionally Ordered Crystals “ Superlattices” (CP or BCC) De-mixed Solid-Solution Crystals (CP) 3. Nykypanchuk et al., Nature (2008) 2. Park et al., Nature (2008) 1. Kim, Scarlett, et al. , Nature Materials (2009) Recent experiments E AB < E AA,BB E AB > E AA,BB Fluid Solid Solution Crystals Superlattice Crystals 3 2 1 E AB r E ( k B T )
7. Optimal Superlattice Crystals (A:B) using MC Simulated Annealing on a Rigid Lattice BCC (CsCl) Lattice Monte Carlo Optimization All optimal CP and BCC superlattices have 4 “A-B” contacts per particle (N AB ). Simple Cubic (SC) superlattices are not stable due to their small number (3) of AB bonds per particle. FCC (CuAu) HCP RHCP CP superlattices have equal free energy (1 st NN interaction model).
8. Perturbation Theory for Free Energy Estimation DNA-mediated Interaction Hard Sphere Free energy from Perturbation theory (PT) is determined analytically as a perturbation away from a reference state (HS) by u p . Assume linear decomposition of perturbing terms.
9. Free Energy Calculations with PT N AB = 4, σ = 300 nm, E AB = 5kT and E AA = 0kT The sharp free energy minimum for crystals allows decoupling from fluid – and direct comparison between CP and BCC solid phases. Fluid BCC RHCP a b Simulation: BCC PT: BCC
10. Phase Diagram Based on Ideal Structures ( = 300 nm) CP BCC Repulsion of spacer brushes. E AB r E ( k B T )
11. Growth of Ideally Ordered Structures is Not Necessarily Thermodynamically Favorable Correct order: Site Surface defect: Antisite CP: BCC: Probability of an (equilibrium) particle existing on a “wrong” site ( antisite ) Select surface particles, switch their identity, measure energy change . Antisites are more expensive on the BCC (CsCl) surface
12. An Equilibrium Picture for Compositional Ordering CP BCC Use ordering isotherms as input to perturbation theory free energy calcs.
13. Phase Diagram Based on Equilibrium Structures ( = 300 nm) 1. Antisite defects are more frequent (lower energy) in CP than in BCC super-lattices. 2. It may be quite difficult to grow perfectly ordered CP superlattice crystals.
14.
15. Compositional Ordering is Subject to Significant Kinetic Limitations BCC CP Overall volume fraction ~0.15 – 0.3. σ = 100 nm σ = 300 nm σ = 980 nm 1. All BCC runs exhibited equilibrium ordering. 2. CP runs show lowering ordering than expected from equilibrium isotherm. 3. Effect is consistent across a large range of particle sizes.
16. Kinetic Model for Compositional Ordering in Growing Binary Crystals (1) Fluid particles arrive at the crystal surface and randomly occupy a site. (2) Particles hop between sites (S) & antisites (AS). a. Bond breakage ( bb ) b. Surface diffusion ( sd ) “ Bond” Energies
17. Kinetic Model for Compositional Ordering on a CP Crystal Surface Ordering Model for CP Lattices is the available time that a particle has to sample the surface Initial Condition Long Time Limit
18. Thermodynamic-Kinetic Model for Compositional Ordering The model is able to capture N AB across a wide range of simulation parameters. σ = 100 nm σ = 300 nm σ = 980 nm open symbols: CP filled symbols: BCC ii . . , , , i iii ii i . . , , , iii . . , , ,
19. Compositional Order Parameter is an Input for Free Energy Calculations Input , Determine Obtain N AB , , Coexistence Between BCC and CP: Perturbation Theory BCC CP Free energy comparisons are made on the basis of the realizable ordering in the different crystal phases. = 0.3
20. Kinetic Effects Can Significantly Alter the Equilibrium Growth Picture =0.1 =0.4 Faster growth conditions lead to increasingly compositionally defective CP crystals Under the right conditions, simply changing the growth conditions can shift the “equilibrium” phase.
21. But are they Relevant for Crystal Nucleation? =0.1 =0.4 Selection of crystal phase by compositional ordering limitations appears to extend to (at least very shortly after) the nucleation stage. Additional considerations arise from solid-solid transformations… BCC CP
26. What can DNA-Directed Assembly do? Specificity and Tunability Douglas et al., Nature (2009) Rothemund, Nature (2006) He et al. , Nature (2008) Park et al., Nano Lett. (2005) DNA-origami Nanoscaffold Polyhedra Engineered Nano-shapes 3D Structures 2D Structures
27. Observed Crystallization Kinetics from MC (Single Component) where n 2/3 ~ crystal surface area Assuming a constant flux of particles from the fluid to the crystal surface, the rate of crystal growth equals Growth kinetics can be described by a single constant. For a sphere
28. Computational Framework for Studying Colloidal Self-Assembly Monte Carlo Simulations Free Energy Calculations: Perturbation Theory (PT) Mechanistic Models Fluid BCC RHCP Bulk Fluid Crystal Growth Nucleation Thermodynamics and kinetics of nucleation and growth N=1 N=2 N=12
29. Computation of Nucleation Barriers Calculation of Nucleation barrier requires advanced (and expensive ) simulation techniques (e.g. parallel tempering and umbrella sampling) Critical Cluster
30. Parameterization of Compositional Ordering Extent for Use in Perturbation Free Energy Calculations N AB Plane is fitted to simulation data with 0.3. The compositional order is parameterized to determine the effect of kinetic limitations on the binary phase diagram. Simulated CP ordering (spheres)
31. DNA Hybridization-Mediated Interaction Potential Dolan & Edwards, P.R.S. London A, 1974 , 337, 509 h x Mackor, J. Coll. Sci ., 1951 , 6, 492 Gibbs free energy from the Nearest Neighbor Model plus the loss in rotational entropy: REPULSIVE TERM The entropic repulsion due to compression of the grafted DNA is ATTRACTIVE TERM = Probability profile of the ligand cloud as a function of x
34. An Effective Measure of Crystalline Order: N AB For a set A:B ratio, N AB is defined as the average number of AB bonds between 1 st nearest neighbors (NN) and without double accounting particles. A:B = 50:50 CP crystals, number of 1 st NN: 12 BCC crystals, number of 1 st NN: 8 Random disorder, N AB = 3 Prefect order, N AB = 4 Random disorder, N AB = 2 Prefect order, N AB = 4
35. Characteristic Travel Length before Colliding with the Crystal Surface system volume fraction. DNA-interaction length. adjustable parameter.
36.
37. Developing a Model for DNA-Mediated Interparticle Potential The law of chemical equilibrium relates the equilibrium concentrations as Consider three reactive species uniformly distributed in volume V . s l s sls
38. Bridge Formation in Heterogeneously Distributed Environment Mass action can be applied on discrete volume elements: Dutt, A. K.; Datta, A. J. Phys. Chem. A, 1998 x h
39. DNA-Mediated Interaction Potential Attraction Model Consider two spheres each labeled with N statically independent spacers at a separation h. Let p = probability a GIVEN spacer forms a bridge Probability no bridges form: Probability one or more bridges form: Partition Function of bound states relative to free states: At a given separation, E a equals the average number of bridges at equilibrium times k B T . Biancanello, P. et al. , Phys. Rev. Lett. , 94 , 5, 058302 1 2 N . . . h ~ 30 nm
Editor's Notes
FIX
A is assumed constant flux, while n 2/3 is surface area of the crystal. At the end of this slide, highlight that growth is not the only mechanism important to the interfacial dynamics. Diffusion is also important.
This method fails when applied to the nucleation study of DNA-mediated interactions.
C l is the linker concentration and σ s is the surface density of the DNA per sphere Types of spacers: Flexible Spacer: Tethered Gaussian Coil Rigid Spacer: Tethered Rigid Rod:
Talk about the spacer and linker solution here.
Include figure q6q6 distribution function and number of connection graphs
C l is the linker concentration and σ s is the surface density of the DNA per sphere Types of spacers: Flexible Spacer: Tethered Gaussian Coil Rigid Spacer: Tethered Rigid Rod: