Atomistic Simulation of Volumetric Properties of Epoxy Networks: Effect of Monomer Length

Soft Matter ◽  
2021 ◽  
Author(s):  
Ketan S. Khare ◽  
Cameron F Abrams
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Atomistic Simulation ◽  
Volumetric Properties ◽  
Epoxy Networks ◽  
Design Requirements ◽  
Dynamics Simulations ◽  
Insight Into

Properties of epoxy thermosets can be varied broadly to suit design requirements by altering the chemistry of the component agents. Atomistically-detailed molecular dynamics simulations are well-suited for molecular insight into...

scholarly journals Insight into the origin of SARS-CoV-2 through structural analysis of receptor recognition: a molecular simulation study

RSC Advances ◽  
2021 ◽  
Vol 11 (15) ◽  
pp. 8718-8729
Author(s):  
Jixue Sun ◽  
Meijiang Liu ◽  
Na Yang
Keyword(s):  
Molecular Dynamics ◽  
Structural Analysis ◽  
Molecular Dynamics Simulations ◽  
Molecular Simulation ◽  
Simulation Study ◽  
Receptor Recognition ◽  
Dynamics Simulations ◽  
Insight Into

The origin of SARS-CoV-2 through structural analysis of receptor recognition was investigated by molecular dynamics simulations.

scholarly journals Insight into the Role of Water on the Methylation of Hexamethylbenzene in H‐SAPO‐34 from First Principle Molecular Dynamics Simulations

ChemCatChem ◽  
2019 ◽  
Vol 11 (16) ◽  
pp. 3993-4010 ◽  
Author(s):  
Simon Bailleul ◽  
Sven M. J. Rogge ◽  
Louis Vanduyfhuys ◽  
Veronique Van Speybroeck
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principle ◽  
Dynamics Simulations ◽  
Insight Into

scholarly journals Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations

ACS Catalysis ◽  
2020 ◽  
Vol 10 (15) ◽  
pp. 8904-8915 ◽  
Author(s):  
Stefan A. F. Nastase ◽  
Pieter Cnudde ◽  
Louis Vanduyfhuys ◽  
Kristof De Wispelaere ◽  
Veronique Van Speybroeck ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Mechanistic Insight ◽  
Dynamics Simulations ◽  
Insight Into ◽  
First Principles Molecular Dynamics
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