"The topological instability model for metallic glass formation: MD assessment", presented at http://3whpc.lcca.usp.br
Cited video available at http://youtu.be/x3XbeN7uJ84
The International Journal of Engineering & Science is aimed at providing a platform for researchers, engineers, scientists, or educators to publish their original research results, to exchange new ideas, to disseminate information in innovative designs, engineering experiences and technological skills. It is also the Journal's objective to promote engineering and technology education. All papers submitted to the Journal will be blind peer-reviewed. Only original articles will be published.
The papers for publication in The International Journal of Engineering& Science are selected through rigorous peer reviews to ensure originality, timeliness, relevance, and readability.
Theoretical work submitted to the Journal should be original in its motivation or modeling structure. Empirical analysis should be based on a theoretical framework and should be capable of replication. It is expected that all materials required for replication (including computer programs and data sets) should be available upon request to the authors.
Fluorescence quenching of 5-methyl-2-phenylindole (MPI) by carbon tetrachlori...IOSR Journals
The fluorescence quenching of 5-methyl-2-phenylindole (MPI) by carbon tetrachloride by steady state in different solvents, and by transient method in benzene has been carried out at room temperature. The Stern–Volmer (SV) plot has been found to be non-linear with a positive deviation for all the solvents studied. In order to interpret these results we have invoked the ground state complex and sphere of action static quenching models. Using these models various rate parameters have been determined. The magnitudes of these parameters imply that sphere of action static quenching model agrees well with the experimental results. Hence the positive deviation in the SV plots is attributed to the static and dynamic quenching. Further, from the studies of temperature dependence of rate parameters and lifetime measurements, it could be explained that the positive deviation is due to the presence of a small static quenching component in the overall dynamic quenching. With the use of finite sink approximation model, it was possible to check whether these bimolecular reactions as diffusion limited and to estimate independently distance parameter R′ and mutual diffusion coefficient D. Finally an effort has been made to correlate the values of R′ and D with the values of the encounter distance R and the mutual diffusion coefficient D determined using the Edward's empirical relation and Stokes–Einstein relation.
The International Journal of Engineering & Science is aimed at providing a platform for researchers, engineers, scientists, or educators to publish their original research results, to exchange new ideas, to disseminate information in innovative designs, engineering experiences and technological skills. It is also the Journal's objective to promote engineering and technology education. All papers submitted to the Journal will be blind peer-reviewed. Only original articles will be published.
The papers for publication in The International Journal of Engineering& Science are selected through rigorous peer reviews to ensure originality, timeliness, relevance, and readability.
Theoretical work submitted to the Journal should be original in its motivation or modeling structure. Empirical analysis should be based on a theoretical framework and should be capable of replication. It is expected that all materials required for replication (including computer programs and data sets) should be available upon request to the authors.
Fluorescence quenching of 5-methyl-2-phenylindole (MPI) by carbon tetrachlori...IOSR Journals
The fluorescence quenching of 5-methyl-2-phenylindole (MPI) by carbon tetrachloride by steady state in different solvents, and by transient method in benzene has been carried out at room temperature. The Stern–Volmer (SV) plot has been found to be non-linear with a positive deviation for all the solvents studied. In order to interpret these results we have invoked the ground state complex and sphere of action static quenching models. Using these models various rate parameters have been determined. The magnitudes of these parameters imply that sphere of action static quenching model agrees well with the experimental results. Hence the positive deviation in the SV plots is attributed to the static and dynamic quenching. Further, from the studies of temperature dependence of rate parameters and lifetime measurements, it could be explained that the positive deviation is due to the presence of a small static quenching component in the overall dynamic quenching. With the use of finite sink approximation model, it was possible to check whether these bimolecular reactions as diffusion limited and to estimate independently distance parameter R′ and mutual diffusion coefficient D. Finally an effort has been made to correlate the values of R′ and D with the values of the encounter distance R and the mutual diffusion coefficient D determined using the Edward's empirical relation and Stokes–Einstein relation.
Dear Students/Parents
We at 'Apex Institute' are committed to provide our students best quality education with ethics. Moving in this direction, we have decided that unlike other expensive and 5star facility type institutes who are huge investors and advertisers, we shall not invest huge amount of money in advertisements. It shall rather be invested on the betterment, enhancement of quality and resources at our center.
We are just looking forward to have 'word-of-mouth' publicity instead. Because, there is only a satisfied student and his/her parents can judge an institute's quality and it's faculty members coaching.
Those coaching institutes, who are investing highly on advertisements, are actually, wasting their money on it, in a sense. Rather, the money should be invested on highly experienced faculty members and on teaching gears.
We all at 'Apex' are taking this initiative to improve the quality of education along-with each student's development and growth.
Committed to excellence...
With best wishes.
S . Iqbal
( Motivator & Mentor)
We at 'Apex Institute' are committed to provide our students best quality education with ethics. Moving in this direction, we have decided that unlike other expensive and 5star facility type institutes who are huge investors and advertisers, we shall not invest huge amount of money in advertisements. It shall rather be invested on the betterment, enhancement of quality and resources at our center.
We are just looking forward to have 'word-of-mouth' publicity instead. Because, there is only a satisfied student and his/her parents can judge an institute's quality and it's faculty members coaching.
Those coaching institutes, who are investing highly on advertisements, are actually, wasting their money on it, in a sense. Rather, the money should be invested on highly experienced faculty members and on teaching gears.
We all at 'Apex' are taking this initiative to improve the quality of education along-with each student's development and growth.
Committed to excellence...
With best wishes.
S . Iqbal
( Motivator & Mentor)
Dear Students/Parents
We at 'Apex Institute' are committed to provide our students best quality education with ethics. Moving in this direction, we have decided that unlike other expensive and 5star facility type institutes who are huge investors and advertisers, we shall not invest huge amount of money in advertisements. It shall rather be invested on the betterment, enhancement of quality and resources at our center.
We are just looking forward to have 'word-of-mouth' publicity instead. Because, there is only a satisfied student and his/her parents can judge an institute's quality and it's faculty members coaching.
Those coaching institutes, who are investing highly on advertisements, are actually, wasting their money on it, in a sense. Rather, the money should be invested on highly experienced faculty members and on teaching gears.
We all at 'Apex' are taking this initiative to improve the quality of education along-with each student's development and growth.
Committed to excellence...
With best wishes.
S . Iqbal
( Motivator & Mentor)
Dear Students/Parents
We at 'Apex Institute' are committed to provide our students best quality education with ethics. Moving in this direction, we have decided that unlike other expensive and 5star facility type institutes who are huge investors and advertisers, we shall not invest huge amount of money in advertisements. It shall rather be invested on the betterment, enhancement of quality and resources at our center.
We are just looking forward to have 'word-of-mouth' publicity instead. Because, there is only a satisfied student and his/her parents can judge an institute's quality and it's faculty members coaching.
Those coaching institutes, who are investing highly on advertisements, are actually, wasting their money on it, in a sense. Rather, the money should be invested on highly experienced faculty members and on teaching gears.
We all at 'Apex' are taking this initiative to improve the quality of education along-with each student's development and growth.
Committed to excellence...
With best wishes.
S . Iqbal
( Motivator & Mentor)
Dear Students/Parents
We at 'Apex Institute' are committed to provide our students best quality education with ethics. Moving in this direction, we have decided that unlike other expensive and 5star facility type institutes who are huge investors and advertisers, we shall not invest huge amount of money in advertisements. It shall rather be invested on the betterment, enhancement of quality and resources at our center.
We are just looking forward to have 'word-of-mouth' publicity instead. Because, there is only a satisfied student and his/her parents can judge an institute's quality and it's faculty members coaching.
Those coaching institutes, who are investing highly on advertisements, are actually, wasting their money on it, in a sense. Rather, the money should be invested on highly experienced faculty members and on teaching gears.
We all at 'Apex' are taking this initiative to improve the quality of education along-with each student's development and growth.
Committed to excellence...
With best wishes.
S . Iqbal
( Motivator & Mentor)
We at 'Apex Institute' are committed to provide our students best quality education with ethics. Moving in this direction, we have decided that unlike other expensive and 5star facility type institutes who are huge investors and advertisers, we shall not invest huge amount of money in advertisements. It shall rather be invested on the betterment, enhancement of quality and resources at our center.
We are just looking forward to have 'word-of-mouth' publicity instead. Because, there is only a satisfied student and his/her parents can judge an institute's quality and it's faculty members coaching.
Those coaching institutes, who are investing highly on advertisements, are actually, wasting their money on it, in a sense. Rather, the money should be invested on highly experienced faculty members and on teaching gears.
We all at 'Apex' are taking this initiative to improve the quality of education along-with each student's development and growth.
Committed to excellence...
With best wishes.
S . Iqbal
( Motivator & Mentor)
Dear Students/Parents
We at 'Apex Institute' are committed to provide our students best quality education with ethics. Moving in this direction, we have decided that unlike other expensive and 5star facility type institutes who are huge investors and advertisers, we shall not invest huge amount of money in advertisements. It shall rather be invested on the betterment, enhancement of quality and resources at our center.
We are just looking forward to have 'word-of-mouth' publicity instead. Because, there is only a satisfied student and his/her parents can judge an institute's quality and it's faculty members coaching.
Those coaching institutes, who are investing highly on advertisements, are actually, wasting their money on it, in a sense. Rather, the money should be invested on highly experienced faculty members and on teaching gears.
We all at 'Apex' are taking this initiative to improve the quality of education along-with each student's development and growth.
Committed to excellence...
With best wishes.
S . Iqbal
( Motivator & Mentor)
Dear Students/Parents
We at 'Apex Institute' are committed to provide our students best quality education with ethics. Moving in this direction, we have decided that unlike other expensive and 5star facility type institutes who are huge investors and advertisers, we shall not invest huge amount of money in advertisements. It shall rather be invested on the betterment, enhancement of quality and resources at our center.
We are just looking forward to have 'word-of-mouth' publicity instead. Because, there is only a satisfied student and his/her parents can judge an institute's quality and it's faculty members coaching.
Those coaching institutes, who are investing highly on advertisements, are actually, wasting their money on it, in a sense. Rather, the money should be invested on highly experienced faculty members and on teaching gears.
We all at 'Apex' are taking this initiative to improve the quality of education along-with each student's development and growth.
Committed to excellence...
With best wishes.
S . Iqbal
( Motivator & Mentor)
Ab initio studies on the luminescence of f-elements in solidsLuis Seijo
Lecture given at the conference: Simulations and Dynamics for Nanoscale and Byological Systems, held in Tokyo 2009, in honor of Professor Kimihiko Hirao
In this work, I am showing a faithful atomistic process of estimating the oxygen migration energetics within BSCF, oxygen migration energy exhibit a strong dependence on different local atomic structures of this doped perovskites. In addition, DFT calculations exhibit the reason of cubic phase stability of this doped perovskite in variable oxygen concentration.
Computational NMR Characterization of Chiral Au25(SMeBut)18Svetlana Gelpi
Can NMR calculations be used as fingerprints for the determination of structural features in Monolayer Protected Clusters (MPCs)? The effect of the chiral 2-methyl-1-butanethiol (SMeBut) ligand on the inherently achiral Au25 nanocluster system Au25(SMeBut)180, is being studied. To explain the unique features found in the 1H NMR spectra as a function of decreasing enantiomeric excess (e.e.) percentage, we are using computational spectroscopic characterization. One of the unique features to this cluster is that when the e.e. of the ligand is systematically changed the 1H NMR peak for the α-methylene protons evolves by splitting and broadening. We are currently investigating the origin of such splitting. Computational methods involving quantum chemistry and molecular dynamics simulations may be able to answer these questions. Currently, our results agree with experiment in terms of the maximum peak for the -methylene protons for 100% S enantiomer. Our hypothesis is that as the e.e. is changed, steric constraints lock specific populations of ligand conformations throughout the systems monolayer.
Quantum chemical molecular dynamics simulations of graphene hydrogenationStephan Irle
Chemical adsorption of hydrogen atoms on graphite
surfaces has attracted considerable interest due to its
relevance for a broad range of areas including
plasma/fusion physics, gap tuning in graphene, and hydrogen storage. We adjusted the C-H repulsive potential of the spin-polarized self-consistent-charge density-functional tight-binding (sSCC-DFTB) method to reproduce
CCSD(T)-based relaxed potential energy curves for the
attack of atomic hydrogen on a center carbon atom of
pyrene and coronene at a tiny fraction of the computational
cost. Using this cheap quantum chemical potential, we performed direct on-the-fly Born-Oppenheimer
MD simulations while “shooting” H atoms with varying collision energies on a periodic graphene target
equilibrated at 300 Kelvin. We compared reaction cross sections for a) elastic collisions, b)
chemisorption reactions, c) penetration reactions in dependence of H/D/T kinetic energies, and found
remarkable differences to previously reported classical MD simulations of the same process. Using the
same potential, in simulations involving the shooting of up to 400 hydrogen atoms on the graphene sheet,
we observed the self-assembly of C4H, a novel polymer with localized aromatic hexagons, in agreement
with recent experimental findings.
PHP Frameworks: I want to break free (IPC Berlin 2024)Ralf Eggert
In this presentation, we examine the challenges and limitations of relying too heavily on PHP frameworks in web development. We discuss the history of PHP and its frameworks to understand how this dependence has evolved. The focus will be on providing concrete tips and strategies to reduce reliance on these frameworks, based on real-world examples and practical considerations. The goal is to equip developers with the skills and knowledge to create more flexible and future-proof web applications. We'll explore the importance of maintaining autonomy in a rapidly changing tech landscape and how to make informed decisions in PHP development.
This talk is aimed at encouraging a more independent approach to using PHP frameworks, moving towards a more flexible and future-proof approach to PHP development.
GDG Cloud Southlake #33: Boule & Rebala: Effective AppSec in SDLC using Deplo...James Anderson
Effective Application Security in Software Delivery lifecycle using Deployment Firewall and DBOM
The modern software delivery process (or the CI/CD process) includes many tools, distributed teams, open-source code, and cloud platforms. Constant focus on speed to release software to market, along with the traditional slow and manual security checks has caused gaps in continuous security as an important piece in the software supply chain. Today organizations feel more susceptible to external and internal cyber threats due to the vast attack surface in their applications supply chain and the lack of end-to-end governance and risk management.
The software team must secure its software delivery process to avoid vulnerability and security breaches. This needs to be achieved with existing tool chains and without extensive rework of the delivery processes. This talk will present strategies and techniques for providing visibility into the true risk of the existing vulnerabilities, preventing the introduction of security issues in the software, resolving vulnerabilities in production environments quickly, and capturing the deployment bill of materials (DBOM).
Speakers:
Bob Boule
Robert Boule is a technology enthusiast with PASSION for technology and making things work along with a knack for helping others understand how things work. He comes with around 20 years of solution engineering experience in application security, software continuous delivery, and SaaS platforms. He is known for his dynamic presentations in CI/CD and application security integrated in software delivery lifecycle.
Gopinath Rebala
Gopinath Rebala is the CTO of OpsMx, where he has overall responsibility for the machine learning and data processing architectures for Secure Software Delivery. Gopi also has a strong connection with our customers, leading design and architecture for strategic implementations. Gopi is a frequent speaker and well-known leader in continuous delivery and integrating security into software delivery.
Epistemic Interaction - tuning interfaces to provide information for AI supportAlan Dix
Paper presented at SYNERGY workshop at AVI 2024, Genoa, Italy. 3rd June 2024
https://alandix.com/academic/papers/synergy2024-epistemic/
As machine learning integrates deeper into human-computer interactions, the concept of epistemic interaction emerges, aiming to refine these interactions to enhance system adaptability. This approach encourages minor, intentional adjustments in user behaviour to enrich the data available for system learning. This paper introduces epistemic interaction within the context of human-system communication, illustrating how deliberate interaction design can improve system understanding and adaptation. Through concrete examples, we demonstrate the potential of epistemic interaction to significantly advance human-computer interaction by leveraging intuitive human communication strategies to inform system design and functionality, offering a novel pathway for enriching user-system engagements.
UiPath Test Automation using UiPath Test Suite series, part 3DianaGray10
Welcome to UiPath Test Automation using UiPath Test Suite series part 3. In this session, we will cover desktop automation along with UI automation.
Topics covered:
UI automation Introduction,
UI automation Sample
Desktop automation flow
Pradeep Chinnala, Senior Consultant Automation Developer @WonderBotz and UiPath MVP
Deepak Rai, Automation Practice Lead, Boundaryless Group and UiPath MVP
Observability Concepts EVERY Developer Should Know -- DeveloperWeek Europe.pdfPaige Cruz
Monitoring and observability aren’t traditionally found in software curriculums and many of us cobble this knowledge together from whatever vendor or ecosystem we were first introduced to and whatever is a part of your current company’s observability stack.
While the dev and ops silo continues to crumble….many organizations still relegate monitoring & observability as the purview of ops, infra and SRE teams. This is a mistake - achieving a highly observable system requires collaboration up and down the stack.
I, a former op, would like to extend an invitation to all application developers to join the observability party will share these foundational concepts to build on:
UiPath Test Automation using UiPath Test Suite series, part 4DianaGray10
Welcome to UiPath Test Automation using UiPath Test Suite series part 4. In this session, we will cover Test Manager overview along with SAP heatmap.
The UiPath Test Manager overview with SAP heatmap webinar offers a concise yet comprehensive exploration of the role of a Test Manager within SAP environments, coupled with the utilization of heatmaps for effective testing strategies.
Participants will gain insights into the responsibilities, challenges, and best practices associated with test management in SAP projects. Additionally, the webinar delves into the significance of heatmaps as a visual aid for identifying testing priorities, areas of risk, and resource allocation within SAP landscapes. Through this session, attendees can expect to enhance their understanding of test management principles while learning practical approaches to optimize testing processes in SAP environments using heatmap visualization techniques
What will you get from this session?
1. Insights into SAP testing best practices
2. Heatmap utilization for testing
3. Optimization of testing processes
4. Demo
Topics covered:
Execution from the test manager
Orchestrator execution result
Defect reporting
SAP heatmap example with demo
Speaker:
Deepak Rai, Automation Practice Lead, Boundaryless Group and UiPath MVP
Key Trends Shaping the Future of Infrastructure.pdfCheryl Hung
Keynote at DIGIT West Expo, Glasgow on 29 May 2024.
Cheryl Hung, ochery.com
Sr Director, Infrastructure Ecosystem, Arm.
The key trends across hardware, cloud and open-source; exploring how these areas are likely to mature and develop over the short and long-term, and then considering how organisations can position themselves to adapt and thrive.
Elevating Tactical DDD Patterns Through Object CalisthenicsDorra BARTAGUIZ
After immersing yourself in the blue book and its red counterpart, attending DDD-focused conferences, and applying tactical patterns, you're left with a crucial question: How do I ensure my design is effective? Tactical patterns within Domain-Driven Design (DDD) serve as guiding principles for creating clear and manageable domain models. However, achieving success with these patterns requires additional guidance. Interestingly, we've observed that a set of constraints initially designed for training purposes remarkably aligns with effective pattern implementation, offering a more ‘mechanical’ approach. Let's explore together how Object Calisthenics can elevate the design of your tactical DDD patterns, offering concrete help for those venturing into DDD for the first time!
Securing your Kubernetes cluster_ a step-by-step guide to success !KatiaHIMEUR1
Today, after several years of existence, an extremely active community and an ultra-dynamic ecosystem, Kubernetes has established itself as the de facto standard in container orchestration. Thanks to a wide range of managed services, it has never been so easy to set up a ready-to-use Kubernetes cluster.
However, this ease of use means that the subject of security in Kubernetes is often left for later, or even neglected. This exposes companies to significant risks.
In this talk, I'll show you step-by-step how to secure your Kubernetes cluster for greater peace of mind and reliability.
Securing your Kubernetes cluster_ a step-by-step guide to success !
"The topological instability model for metallic glass formation: MD assessment". Prof. Dr. Marcelo Falcão - EESC/USP
1. 3°Workshop HPC
The topological instability
model for metallic glass
formation: MD assessment
M. F. de Oliveira1 and G. A. Evangelakis2
1 University of São Paulo - Brazil
2 University of Ioannina - Greece
2. 3º WHPC
Outline
Introduction
Volumetric Strain and Topological Instability
model (λ)
Criterion to predict the GFA
Testing the topological instability model
Computational approach
Results with Zr-Cu phases
Conclusions
3. 3º WHPCVolumetric Strain and
Topological Instability (λλλλ)
Egami and Waseda, J. Non-Crist. Sol. (1984)
1.013
3
0 ≅−=
A
B
crit
r
r
f B
λ
f
B
min – critical solute concentration
rB – solute atomic radius
rA – matrix atomic radius
“… upon alloying, the topology is changed in order to keep
the local strains to a minimum. Thus as the solid solution
becomes unstable ... the amorphous state emerges as an
attractive alternative, particularly if another very stable
crystalline structure cannot be found at that composition.”
5. 3º WHPC
Extrapolating for any phase
C.S. Kiminami, R.D. Sá Lisboa, M.F. de Oliveira, C. Bolfarini and
W.J. Botta, Mat.Trans. JIM (2007)
de Oliveira, M. F., Journal of Applied Physics (2012)
fi – solute concentration
ri – solute atomic radius
nj – number o j atoms in the formula unit of A
rj – atomic radius of the j element of A
13
3
−=
∑
∑
A jj
ii
AA
rn
r
fλ
7. 3º WHPC
Electronic parameter (∆∆∆∆h)
M. F. de Oliveira - Phil. Mag. Lett. (2011)
( )23/12
.)( wsnkh ∆−∆=∆ φ
∆φ – average work function difference
∆nws
1/3 – average electronic density difference
k – empirical constant
∑ ∑ −=∆ jiji S φφχφ
∑ ∑ −=∆ jwsiwsjiws nnSn 3/13/13/1
χ
∑
= 2
2
jj
jj
j
r
r
S
χ
χ
χ – atomic fraction
S – surface cocentration
φ – work function
nws – electronic density
r – atomic radius
8. 3º WHPC
Criterion to predict the
GFA
de Oliveira, M. F., Journal of Applied Physics (2012)
hGFA ∆+∝ minλ
68 alloys in 30 systems
9. 3º WHPC
Objective of this work
Check Egami and Waseda’s hypothesis
in metallic and intermetallic phases
using Molecular Dynamics Simulations
10. 3º WHPC
Procedure
MD with LAMMPS
S. Plimpton, J. Comp. Phys. 117 (1995) pp 1-19
http://lammps.sandia.gov
EAM for interatomic potentials
H. W. Sheng, M. J. Kramer, A. Cadien, T. Fujita, M. W. Chen,
Phys. Rev. B 83 (2011) pp 134118-134138
https://sites.google.com/site/eampotentials/
Incremental substitutions of Cu, Zr or Al at steps of 0.01 at.%
in Zr-Cu phases followed by equilibration at 300 K and 1 atm
for 10 ps (rate of 1 at%/ns)
11. 3º WHPC
Procedure
16,000 particles – 28,000
Periodic bondary conditions
Verlet time integration style
Time step: 1 fs
Total time: 0.1 ms
Initial minimization: conjugate gradient method
NPT – 300 K and 0 bar
non-orthogonal box
W. Shinoda, M. Shiga, M. Mikami, Phys. Rev. B, 69 (2004) pp
134103-134110
G. J. Martyna, D. J. Tobias, M. L. Klein, J. Chem. Phys., 101 (1994),
pp 4177-4189
M. Parrinello, A. Rahman, J. Appl. Phys., 52 (1981) pp 7182-7190
M. E. Tuckerman, J. Alejandre, R. López-Rendón, A. L. Jochim, G. J.
Martyna, J. Phys. A: Math. Gen., 39 (2006) pp 5629-5651
Calculation of RDF
Calculation of q4 and q6 bond order parameters
P. J. Steinhardt, D.R. Nelson, M. Ronchetti, Phys. Rev. B 28 (1983) pp
784-805
Y. Wang, S. Teitel, C. Dellago J. Chem. Phys. 122 (2005) pp 214722-
214738 http://www.pas.rochester.edu/~wangyt/algorithms/bop/
12. 3º WHPC
Procedure
Phase
Space Group
Formula units
per cell
ICSD file
Cu Fm3m 4 43493
Cu5Zr F43m 4 103165
Cu51Zr14 P6/m 1 629471
Cu10Zr7 Aba2 4 164881
β-CuZr2 I4/mmm 2 103164
α-Zr P63/mmc 2 164572
Simulated Phases
Solutes: Al, Cu and Zr
26. 3º WHPC
Conclusions
The extended topological instability
hypothesis fails for some solid
solutions
The volumetric strains does not follow
the proposed equation
The collapse of the structure occurs at a
very low level of volumetric strain in
some cases
There is no amorphization in other cases