Determination of Ionic Diffusion Mechanisms in Solids

1998 ◽  
Vol 527 ◽  
Author(s):  
John Corish
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Atomistic Simulation ◽  
Atomistic Simulations ◽  
Ionic Diffusion ◽  
Simulation Studies ◽  
Lattice Statics ◽  
Monte Carlo Techniques ◽  
Diffusion Mechanisms

ABSTRACTThe experimental and atomistic simulation methodologies by which microscopic diffusion mechanisms can be determined in solids are described. Measurement of the Haven Ratio requires evaluation of the diffusion coefficient and of the ionic conductivity for the species in pure and doped specimens and is, in practice, limited to simpler materials. Atomistic simulations using lattice statics, molecular dynamics and Monte Carlo techniques can yield very detailed information on the pathways followed by migrating ions and are being utilised more extensively for this purpose. Examples of such experimental and simulation studies are discussed.

Synergistic effect of supercritical CO2 and organic solvent on exfoliation of graphene: experiment and atomistic simulation studies

2019 ◽  
Vol 21 (39) ◽  
pp. 22149-22157 ◽  
Author(s):  
Lixi Liu ◽  
Yan Chen ◽  
Fei Dang ◽  
Yilun Liu ◽  
Xiaogeng Tian ◽  
...  
Keyword(s):  
Synergistic Effect ◽  
Organic Solvent ◽  
Supercritical Co2 ◽  
Atomistic Simulation ◽  
Atomistic Simulations ◽  
Simulation Studies

The synergistic effect of scCO2 and organic solvent on exfoliation of graphene was studied by experiments and atomistic simulations.

THE STUDY ON THE GAS PERMEABILITIES OF THE ETHYLENE/1-HEXENE COPOLYMER BY MOLECULAR DYNAMICS SIMULATION

2008 ◽  
Vol 22 (31n32) ◽  
pp. 5859-5864 ◽  
Author(s):  
SIZHU WU ◽  
JUN YI ◽  
LISHU ZHANG ◽  
LIQUN ZHANG ◽  
JAMES E. MARK
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficients ◽  
Atomistic Simulation ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Molecular Potentials ◽  
Gas Molecules ◽  
Poly Ethylene ◽  
Diffusion Coefficient Of Oxygen

In this research, molecular dynamics(MD) simulations were used to study the transport properties of small gas molecules in poly(ethylene-co-1-hexene) copolymer. The condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) forcefield was applied. The diffusion coefficients were obtained from MD (NVT ensemble). The results indicated that the diffusion coefficient of oxygen increased with increasing 1-hexene content in copolymer membrane.

scholarly journals Atomistic Simulations of Dislocations in Confined Volumes

MRS Bulletin ◽  
2009 ◽  
Vol 34 (3) ◽  
pp. 184-189 ◽  
Author(s):  
P.M. Derlet ◽  
P. Gumbsch ◽  
R. Hoagland ◽  
J. Li ◽  
D.L. McDowell ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Time Scale ◽  
Finite Temperature ◽  
Atomistic Simulation ◽  
Dislocation Nucleation ◽  
Atomic Scale ◽  
Atomistic Simulations ◽  
Complementary Role ◽  
Nanocrystalline Structures ◽  
Strength And Ductility

AbstractInternal microstructural length scales play a fundamental role in the strength and ductility of a material. Grain boundaries in nanocrystalline structures and heterointerfaces in nanolaminates can restrict dislocation propagation and also act as a source for new dislocations, thereby affecting the detailed dynamics of dislocation-mediated plasticity. Atomistic simulation has played an important and complementary role to experiment in elucidating the nature of the dislocation/interface interaction, demonstrating a diversity of atomic-scale processes covering dislocation nucleation, propagation, absorption, and transmission at interfaces. This article reviews some atomistic simulation work that has made progress in this field and discusses possible strategies in overcoming the inherent time scale challenge of finite temperature molecular dynamics.

Fast Determination of the Limiting Ionic Diffusion Coefficient in Lithium Metal Polymer Batteries

2020 ◽  
Vol MA2020-02 (5) ◽  
pp. 894-894
Author(s):  
Didier Devaux ◽  
Hugo Leduc ◽  
Philippe Dumaz ◽  
Margaud Lecuyer ◽  
Marc Deschamps ◽  
...  
Keyword(s):  
Diffusion Coefficient ◽  
Ionic Diffusion ◽  
Lithium Metal ◽  
Fast Determination ◽  
Metal Polymer ◽  
Ionic Diffusion Coefficient

Diffusion Mechanisms in Bcc-Zr:A Molecular Dynamics Approach

1990 ◽  
Vol 209 ◽  
Author(s):  
F. Willaime ◽  
C. Massobrio
Keyword(s):  
Activation Energy ◽  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Interatomic Potential ◽  
Migration Energy ◽  
Vacancy Migration ◽  
Migration Mechanism ◽  
Diffusion Mechanisms ◽  
Dynamics Simulations ◽  
Bcc Phase

ABSTRACTBasing our calculations on a realistic N-body interatomic potential for Zr, we study the vacancy migration mechanism and determine the related diffusion coefficient in the bcc phase. The form of the potential energy along the nearest-neighborjump migration path is single-peaked. The vacancy jump rate determined by molecular dynamics simulations has a perfectly Arrhenian behavior and its activation energy is very close to the static value of the vacancy migration energy, both being very low (≈ 0.3 eV) . The diffusion coefficient is in very satisfactory agreement with experiments.

scholarly journals Atomistic simulation studies of ionic cyanine dyes: self-assembly and aggregate formation in aqueous solution

2021 ◽  
Author(s):  
Gary Yu ◽  
Martin Walker ◽  
Mark Richard Wilson
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Liquid Crystals ◽  
Self Assembly ◽  
Atomistic Simulation ◽  
Large Scale ◽  
Cyanine Dyes ◽  
Simulation Studies ◽  
Aggregate Formation ◽  
Dynamics Simulations

Cyanine dyes are known to form large-scale aggregates of various morphologies via spontaneous self-assembly in aqueous solution, akin to chromonic liquid crystals. Atomistic molecular dynamics simulations have been performed on...

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