Results 21 to 30 of about 81,085 (254)
Multiscale and multimodel simulation of Bloch point dynamics [PDF]
, 2013 We present simulation results on the structure and dynamics of micromagnetic point singularities with atomistic resolution. This is achieved by embedding an atomistic computational region into a standard micromagnetic algorithm. Several length scales are
Andreas, Christian +2 more
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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 +4 more
doaj +1 more source
Mechanical properties of ceria nanorods and nanochains; The effect of dislocations, grain-boundaries and oriented attachment [PDF]
, 2011 We predict that the presence of extended defects can reduce the mechanical strength of a ceria nanorod by 70%. Conversely, the pristine material can deform near its theoretical strength limit.
Agrawal +59 more
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Modeling friction: From nanoscale to mesoscale [PDF]
, 2013 The physics of sliding friction is gaining impulse from nanoscale and mesoscale experiments, simulations, and theoretical modeling. This Colloquium reviews some recent developments in modeling and in atomistic simulation of friction, covering open-ended ...
Manini, Nicola +4 more
core +2 more sources
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 +2 more
doaj +1 more source
Coarse Grained Computations for a Micellar System
, 2004 We establish, through coarse-grained computation, a connection between traditional, continuum numerical algorithms (initial value problems as well as fixed point algorithms) and atomistic simulations of the Larson model of micelle formation.
Kevrekidis, Ioannis G. +2 more
core +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
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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 +4 more
doaj +1 more source
, 2009 We have conducted a triple-scale simulation of liquid water by concurrently coupling atomistic, mesoscopic, and continuum models of the liquid. The presented triple-scale hydrodynamic solver for molecular liquids enables the insertion of large molecules ...
Delgado-Buscalioni, Rafael +2 more
core +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