First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques

2014 ◽  
Vol 115 (4) ◽  
pp. 043501 ◽  
Author(s):  
H. Z. Fang ◽  
S. L. Shang ◽  
Y. Wang ◽  
Z. K. Liu ◽  
D. Alfonso ◽  
...  
Keyword(s):  
First Principles ◽  
Large Scale ◽  
Diffusion Mechanism ◽  
Interstitial Diffusion ◽  
Atomic Simulation ◽  
Simulation Techniques

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

2019 ◽  
Author(s):  
Mohammad Atif Faiz Afzal ◽  
Mojtaba Haghighatlari ◽  
Sai Prasad Ganesh ◽  
Chong Cheng ◽  
Johannes Hachmann
Keyword(s):  
Data Mining ◽  
Refractive Index ◽  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
Large Scale ◽  
Computational Study ◽  
High Refractive Index ◽  
Structural Features ◽  
Learning Program

<div>We present a high-throughput computational study to identify novel polyimides (PIs) with exceptional refractive index (RI) values for use as optic or optoelectronic materials. Our study utilizes an RI prediction protocol based on a combination of first-principles and data modeling developed in previous work, which we employ on a large-scale PI candidate library generated with the ChemLG code. We deploy the virtual screening software ChemHTPS to automate the assessment of this extensive pool of PI structures in order to determine the performance potential of each candidate. This rapid and efficient approach yields a number of highly promising leads compounds. Using the data mining and machine learning program package ChemML, we analyze the top candidates with respect to prevalent structural features and feature combinations that distinguish them from less promising ones. In particular, we explore the utility of various strategies that introduce highly polarizable moieties into the PI backbone to increase its RI yield. The derived insights provide a foundation for rational and targeted design that goes beyond traditional trial-and-error searches.</div>

scholarly journals Collisionless Dynamics and the Cosmic Web

2014 ◽  
Vol 11 (S308) ◽  
pp. 87-96
Author(s):  
Oliver Hahn
Keyword(s):  
Dark Matter ◽  
Structure Formation ◽  
Large Scale ◽  
Velocity Potential ◽  
Three Dimensional ◽  
Maximum Amount ◽  
Lagrangian Manifold ◽  
Linear Regime ◽  
Fine Grained ◽  
Simulation Techniques

AbstractI review the nature of three-dimensional collapse in the Zeldovich approximation, how it relates to the underlying nature of the three-dimensional Lagrangian manifold and naturally gives rise to a hierarchical structure formation scenario that progresses through collapse from voids to pancakes, filaments and then halos. I then discuss how variations of the Zeldovich approximation (based on the gravitational or the velocity potential) have been used to define classifications of the cosmic large-scale structure into dynamically distinct parts. Finally, I turn to recent efforts to devise new approaches relying on tessellations of the Lagrangian manifold to follow the fine-grained dynamics of the dark matter fluid into the highly non-linear regime and both extract the maximum amount of information from existing simulations as well as devise new simulation techniques for cold collisionless dynamics.

Disordering of MgAl2O4 spinel from first principles

2000 ◽  
Vol 64 (2) ◽  
pp. 311-317 ◽  
Author(s):  
M. C. Warren ◽  
M. T. Dove ◽  
S. A. T. Redfern
Keyword(s):  
Free Energy ◽  
Electronic Structure ◽  
First Principles ◽  
Large Scale ◽  
Experimental Measurements ◽  
Zero Temperature ◽  
Macroscopic Models ◽  
Tetrahedral Sites ◽  
Degree Of Order ◽  
Good Agreement

AbstractAt high temperature, MgAl2O4 spinel is stabilized by disorder of Mg and Al between octahedral and tetrahedral sites. This behaviour has been measured up to 1700 K in recent neutron experiments, but the extrapolation of subsequently fitted thermodynamic models is not reliable. First principles simulation of the electronic structure of such minerals can in principle accurately predict disorder, but would require unfeasibly large computing resources. We have instead parameterized on-site and short-ranged cluster potentials using a small number of electronic structure simulations at zero temperature. These potentials were then used in large-scale statistical simulations at finite temperatures to predict disordering thermodynamics beyond the range of experimental measurements. Within the temperature range of the experiment, good agreement is obtained for the degree of order. The entropy and free energy are calculated and compared to those from macroscopic models.

scholarly journals Reaction Diffusion and Chemotaxis for Decentralized Gathering on FPGAs

2009 ◽  
Vol 2009 ◽  
pp. 1-15 ◽  
Author(s):  
Bernard Girau ◽  
César Torres-Huitzil ◽  
Nikolaos Vlassopoulos ◽  
José Hugo Barrón-Zambrano
Keyword(s):  
Large Scale ◽  
Complex Dynamics ◽  
Diffusion Mechanism ◽  
Reaction Diffusion ◽  
Fpga Implementation ◽  
Cellular Slime Mold ◽  
Reaction Diffusion Model ◽  
Cellular Slime ◽  
Computational Resources ◽  
Embedded Implementation

We consider here the feasibility of gathering multiple computational resources by means of decentralized and simple local rules. We study such decentralized gathering by means of a stochastic model inspired from biology: the aggregation of theDictyostelium discoideumcellular slime mold. The environment transmits information according to a reaction-diffusion mechanism and the agents move by following excitation fronts. Despite its simplicity this model exhibits interesting properties of self-organization and robustness to obstacles. We first describe the FPGA implementation of the environment alone, to perform large scale and rapid simulations of the complex dynamics of this reaction-diffusion model. Then we describe the FPGA implementation of the environment together with the agents, to study the major challenges that must be solved when designing a fast embedded implementation of the decentralized gathering model. We analyze the results according to the different goals of these hardware implementations.

scholarly journals Upper-Bound General Circulation of the Ocean: a Theoretical Exposition

2021 ◽  
Author(s):  
Hsien-Wang Ou
Keyword(s):  
Ocean Circulation ◽  
Upper Bound ◽  
First Principles ◽  
General Circulation ◽  
Large Scale ◽  
Companion Paper ◽  
Jet Stream ◽  
Equatorial Undercurrent ◽  
Macroscopic Motion ◽  
Dynamical Principle

This paper considers the general ocean circulation within the thermodynamical closure of our climate theory, which aims to deduce the generic climate state from first principles. The preceding papers of the theory have reduced planetary fluids to warm/cold masses and determined their bulk thermal properties, which provide prior constraints for the derivation of the upper-bound circulation when the potential vorticity is homogenized in moving masses. In a companion paper on the atmosphere, this upper bound is seen to reproduce the prevailing wind, forsaking therefore previous discordant explanations of the easterly trade and the polar jet stream. In this paper on the ocean, we again show that this upper bound may replicate broad features of the observed circulation, including a western-intensified subtropical gyre and a counter-rotating tropical gyre feeding the equatorial undercurrent. Together, we posit that PV homogenization may provide a unifying dynamical principle of the large-scale planetary circulation, which may be interpreted as the maximum macroscopic motion extractable by microscopic stirring --- within the confine of the thermal differentiation.

scholarly journals Tuning the Performance of Aqueous Organic Redox Flow Batteries from First Principles

2020 ◽  
Author(s):  
Junting Yu ◽  
Tianshou Zhao ◽  
Ding Pan
Keyword(s):  
Energy Storage ◽  
First Principles ◽  
High Performance ◽  
Large Scale ◽  
Electrical Energy ◽  
Ab Initio Molecular Dynamics ◽  
Redox Potentials ◽  
Redox Flow Batteries ◽  
Flow Batteries ◽  
Entropy Effects

<div>Aqueous organic redox flow batteries have many appealing properties in the application of large-scale energy storage. The large chemical tunability of organic electrolytes shows great potential to improve the performance of flow batteries. Computational studies at the quantum-mechanics level are very useful to guide experiments, but in previous studies explicit water interactions and thermodynamic effects were ignored. Here, we applied the computational electrochemistry method based on ab initio molecular dynamics to calculate redox potentials of quinones and their derivatives. The calculated results are in excellent agreement with experimental data. We mixed side chains to tune their reduction potentials, and found that solvation interactions and entropy effects play a significant role in side-chain engineering. Based on our calculations, we proposed several high-performance negative and positive electrolytes. Our first-principles study paves the way towards the development of large-scale and sustainable electrical energy storage.</div>

scholarly journals Towards Understanding the Large-Scale Structure?

1987 ◽  
Vol 124 ◽  
pp. 415-432
Author(s):  
Avishai Dekel
Keyword(s):  
Dark Matter ◽  
First Principles ◽  
Large Scale ◽  
Cold Dark Matter ◽  
Ad Hoc ◽  
Large Scale Structure ◽  
Scale Structure ◽  
Observational Constraints ◽  
Microwave Background ◽  
Satisfactory Theory

Although some theories, such as that of cold dark matter, are quite successful in explaining certain aspects of the formation of structure, we seem not to approach a satisfactory theory which can easily account for all the observational constraints on all scales. Most difficult to explain are the indicated clustering of clusters and bulk velocities on very large scales, when considered together with the structure on galactic scales and the isotropy of the microwave background. If these observations are correct, the only scenarios that can work are hybrids of certain sorts, which involve somewhat ad hoc choices of parameters; they are not the theories that would have emerged naturally from first principles, and they do not satisfy the criteria of simplicity and elegancy. I will discuss the currently popular scenarios and the apparent difficulties they face.

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