Results 21 to 30 of about 22,598 (262)

Nonconservative current-induced forces: A physical interpretation

Beilstein Journal of Nanotechnology, 2011
We give a physical interpretation of the recently demonstrated nonconservative nature of interatomic forces in current-carrying nanostructures. We start from the analytical expression for the curl of these forces, and evaluate it for a point defect in a ...
Tchavdar N. Todorov, Daniel Dundas, Anthony T. Paxton, Andrew P. Horsfield   +3 more
doaj   +1 more source

Model selection in atomistic simulation

The Journal of Chemical Physics, 2023
There are many atomistic simulation methods with very different costs, accuracies, transferabilities, and numbers of empirical parameters. I show how statistical model selection can compare these methods fairly, even when they are very different. These comparisons are also useful for developing new methods that balance cost and accuracy. As an example,
openaire   +3 more sources

Consistent temperature coupling with thermal fluctuations of smooth particle hydrodynamics and molecular dynamics. [PDF]

PLoS ONE, 2012
We propose a thermodynamically consistent and energy-conserving temperature coupling scheme between the atomistic and the continuum domain. The coupling scheme links the two domains using the DPDE (Dissipative Particle Dynamics at constant Energy ...
Georg C Ganzenmüller, Stefan Hiermaier, Martin O Steinhauser   +2 more
doaj   +1 more source

Lossless multi-scale constitutive elastic relations with artificial intelligence

npj Computational Materials, 2022
A seamless and lossless transition of the constitutive description of the elastic response of materials between atomic and continuum scales has been so far elusive. Here we show how this problem can be overcome by using artificial intelligence (AI).
Jaber Rezaei Mianroodi, Shahed Rezaei, Nima H. Siboni, Bai-Xiang Xu, Dierk Raabe   +4 more
doaj   +1 more source

Simulation-Based Defect Engineering in “α-Spodumene”

ChemEngineering, 2021
Naturally occurring lithium-rich α-spodumene (α-LiAlSi2O6) is a technologically important mineral that has attracted considerable attention in ceramics, polymer industries, and rechargeable lithium ion batteries (LIBs).
Sivanujan Suthaharan, Poobalasuntharam Iyngaran, Navaratnarajah Kuganathan   +2 more
doaj   +1 more source

Conformational Dependence of the First Hyperpolarizability of the Li@B₁₀H₁₄ in Solution

Liquids, 2023
Using the ASEC-FEG approach in combination with atomistic simulations, we performed geometry optimizations of a Cs conformer of the lithium decahydroborate (Li@B10H14) complex in chloroform and in water, which has been shown to be the most stable in the ...
Idney Brandão, Tertius L. Fonseca, Herbert C. Georg, Marcos A. Castro, Renato B. Pontes   +4 more
doaj   +1 more source

Atomistic-continuum hybrid analysis of dislocation behavior in spinodally decomposed Fe-Cr alloys

MATEC Web of Conferences, 2017
In this study, we first present the molecular dynamics (MD) simulation of dislocation behavior in a spinodally decomposed Fe-Cr alloy. The MD simulation is used for exploring the nature of the interaction between a dislocation and the spinodal ...
Takahashi Akiyuki, Kanazawa Motoyasu
doaj   +1 more source

Defects, diffusion and dopants in Li8SnO6

Heliyon, 2021
Octalithium tin (IV) oxide (Li8SnO6) is an important electrode material considered for lithium ion batteries (LIBs) because of its high lithium content.
Navaratnarajah Kuganathan, Andrei L. Solovjov, Ruslan V. Vovk, Alexander Chroneos   +3 more
doaj   +1 more source

Atomistic Simulation of High-Density Uranium Fuels

Science and Technology of Nuclear Installations, 2011
We apply an atomistic modeling approach to deal with interfacial phenomena in high-density uranium fuels. The effects of Si, as additive to Al or as U-Mo-particles coating, on the behavior of the Al/U-Mo interface is modeled by using the Bozzolo-Ferrante-
Jorge Eduardo Garcés, Guillermo Bozzolo
doaj   +1 more source

Modulation of Homer1 EVH1 domain internal dynamics by putative autism‐associated mutations

FEBS Letters, EarlyView.
The putative autism‐associated M65I and S97L variants of the EVH1 domain of the postsynaptic scaffold protein Homer1 do not exhibit substantial changes in their overall structure or partner binding. Both of them, but especially the M65I variant, show altered internal dynamics relative to the wild‐type domain on the μs‐ms timescale, indicated by the ...
Fanni Farkas, Brigitta Maruzs, Zsófia E. Kálmán, Tomas Klumpler, Gyula Batta, Bálint Péterfia, Zoltán Gáspári   +6 more
wiley   +1 more source