scholarly journals Predicting thermodynamic and thermophysical properties of molten chloride salts from ab-initio and classical molecular dynamics simulations

2021 ◽  
Author(s):  
Anders Andersson ◽  
Chao Jiang
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Thermophysical Properties ◽  
Molten Chloride ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations ◽  
Chloride Salts

Combined ab initio and classical molecular dynamics simulations of alkyl-lithium aggregates in ethereal solutions

2008 ◽  
Vol 121 (5-6) ◽  
pp. 321-326 ◽  
Author(s):  
Hassan K. Khartabil ◽  
Marilia T. C. Martins-Costa ◽  
Philippe C. Gros ◽  
Yves Fort ◽  
Manuel F. Ruiz-López
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

Structure of layered C60 on Si(100) surface studied by ab initio and classical molecular dynamics simulations

1993 ◽  
Vol 19 (1-2) ◽  
pp. 165-171 ◽  
Author(s):  
Yoshiyuki Kawazoe ◽  
Yutaka Maruyama ◽  
Hashem Rafii-Tabar ◽  
Makoto Ikeda ◽  
Hiroshi Kamiyama ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

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.

Characterization of the Dizinc Analogue of the Synthetic Diiron Protein DF1 Using ab Initio and Hybrid Quantum/Classical Molecular Dynamics Simulations

2003 ◽  
Vol 107 (17) ◽  
pp. 4182-4188 ◽  
Author(s):  
Alessandra Magistrato ◽  
William F. DeGrado ◽  
Alessandro Laio ◽  
Ursula Rothlisberger ◽  
Joost VandeVondele ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

scholarly journals Ab initio and classical molecular dynamics simulations of N2 desorption from TiN(001) surfaces

2014 ◽  
Vol 624 ◽  
pp. 25-31 ◽  
Author(s):  
D.G. Sangiovanni ◽  
D. Edström ◽  
L. Hultman ◽  
I. Petrov ◽  
J.E. Greene ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

scholarly journals Ti adatom diffusion on TiN(001): Ab initio and classical molecular dynamics simulations

2014 ◽  
Vol 627 ◽  
pp. 34-41 ◽  
Author(s):  
D.G. Sangiovanni ◽  
D. Edström ◽  
L. Hultman ◽  
I. Petrov ◽  
J.E. Greene ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Classical Molecular Dynamics ◽  
Adatom Diffusion ◽  
Dynamics Simulations

scholarly journals Delineating the role of ripples on the thermal expansion of 2D honeycomb materials: graphene, 2D h-BN and monolayer (ML)-MoS2

2017 ◽  
Vol 19 (16) ◽  
pp. 10518-10526 ◽  
Author(s):  
P. Anees ◽  
M. C. Valsakumar ◽  
B. K. Panigrahi
Keyword(s):  
Molecular Dynamics ◽  
Thermal Expansion ◽  
Molecular Dynamics Simulations ◽  
Thermophysical Properties ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations ◽  
2D Crystals

Thermally excited ripples are inevitable in 2D crystals, and they can affect the thermophysical properties of these materials significantly. We delineated the role of ripples on the thermal expansion of 2D honeycomb materials using classical molecular dynamics simulations.

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