scholarly journals Insight into the Li2CO3–K2CO3 eutectic mixture from classical molecular dynamics: Thermodynamics, structure, and dynamics

2016 ◽  
Vol 144 (10) ◽  
pp. 104507 ◽  
Author(s):  
Dario Corradini ◽  
François-Xavier Coudert ◽  
Rodolphe Vuilleumier
Keyword(s):  
Molecular Dynamics ◽  
Eutectic Mixture ◽  
Structure And Dynamics ◽  
Classical Molecular Dynamics ◽  
Insight Into

scholarly journals Insight into the Structure and Dynamics of Polymers by Neutron Scattering Combined with Atomistic Molecular Dynamics Simulations

Polymers ◽  
2020 ◽  
Vol 12 (12) ◽  
pp. 3067
Author(s):  
Arantxa Arbe ◽  
Fernando Alvarez ◽  
Juan Colmenero
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Structural Features ◽  
Length Scales ◽  
Polymeric Systems ◽  
Structure And Dynamics ◽  
Dynamical Features ◽  
Dynamics Simulations ◽  
Insight Into

Combining neutron scattering and fully atomistic molecular dynamics simulations allows unraveling structural and dynamical features of polymer melts at different length scales, mainly in the intermolecular and monomeric range. Here we present the methodology developed by us and the results of its application during the last years in a variety of polymers. This methodology is based on two pillars: (i) both techniques cover approximately the same length and time scales and (ii) the classical van Hove formalism allows easily calculating the magnitudes measured by neutron scattering from the simulated atomic trajectories. By direct comparison with experimental results, the simulated cell is validated. Thereafter, the information of the simulations can be exploited, calculating magnitudes that are experimentally inaccessible or extending the parameters range beyond the experimental capabilities. We show how detailed microscopic insight on structural features and dynamical processes of various kinds has been gained in polymeric systems with different degrees of complexity, and how intriguing questions as the collective behavior at intermediate length scales have been faced.

Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations

2016 ◽  
Vol 18 (3) ◽  
pp. 2164-2174 ◽  
Author(s):  
Davide Presti ◽  
Alfonso Pedone ◽  
Giordano Mancini ◽  
Celia Duce ◽  
Maria Rosaria Tiné ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Molecules ◽  
Functional Theory ◽  
Structure And Dynamics ◽  
Classical Molecular Dynamics ◽  
Dynamical Features ◽  
Dynamics Simulations

Density functional theory calculations and classical molecular dynamics simulations have been used to investigate the structure and dynamics of water molecules on kaolinite surfaces and confined in the interlayer of a halloysite model of nanometric dimension.

Protic ammonium carboxylate ionic liquids: insight into structure, dynamics and thermophysical properties by alkyl group functionalization

2017 ◽  
Vol 19 (16) ◽  
pp. 10358-10370 ◽  
Author(s):  
Th. Dhileep N. Reddy ◽  
Bhabani S. Mallik
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Thermophysical Properties ◽  
Alkyl Group ◽  
Structure Dynamics ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations ◽  
Insight Into

This study is aimed at characterising the structure, dynamics and thermophysical properties of five alkylammonium carboxylate ionic liquids (ILs) from classical molecular dynamics simulations.

Structure and Dynamics of AlPO4-5 and Other Aluminophosphates:  Classical Molecular Dynamics and ab initio Calculations

2007 ◽  
Vol 111 (29) ◽  
pp. 10972-10981 ◽  
Author(s):  
Patrice Bordat ◽  
Johanna Kirstein ◽  
Pierre Labéguerie ◽  
Mohammadou Merawa ◽  
Ross Brown
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structure And Dynamics ◽  
Classical Molecular Dynamics
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