A dynamic rotational isomeric state approach for extension of the time scale of the local dynamics observed in fully atomistic molecular dynamics simulations: Application to polybutadiene

1996 ◽  
Vol 104 (12) ◽  
pp. 4828-4834 ◽  
Author(s):  
Türkan Haliloǧlu ◽  
Ivet Bahar ◽  
Burak Erman ◽  
Eung‐Gun Kim ◽  
Wayne L. Mattice
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Isomeric State ◽  
Time Scale ◽  
Local Dynamics ◽  
Rotational Isomeric State ◽  
Dynamics Simulations

scholarly journals A Theoretical Study on Trehalose + Water Mixtures for Dry Preservation Purposes

Molecules ◽  
2020 ◽  
Vol 25 (6) ◽  
pp. 1435
Author(s):  
Amit Kumar ◽  
Alberto Cincotti ◽  
Santiago Aparicio
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulations ◽  
Theoretical Study ◽  
Mixture Composition ◽  
Detailed Characterization ◽  
Local Dynamics ◽  
Water Structuring ◽  
Dynamics Simulations

The properties of trehalose + water mixtures are studied as a function of mixture composition and temperature using molecular dynamics simulations. As trehalose disaccharide has been proposed for dry preservation purposes, the objective of this work is to analyse the nanoscopic properties of the considered mixtures, in terms of aggregation, clustering, interactions energies, and local dynamics, and their relationships with hydrogen bonding. The reported results allow a detailed characterization of hydrogen bonding and its evolution with mixture composition and thus inferring the effects of trehalose on water structuring providing results to justify the mechanisms of trehalose acting as preservation agent.

Molecular mechanism of CO2 absorption in phosphonium amino acid ionic liquid

RSC Advances ◽  
2016 ◽  
Vol 6 (60) ◽  
pp. 55438-55443 ◽  
Author(s):  
Prabhat Prakash ◽  
Arun Venkatnathan
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Amino Acid ◽  
Molecular Dynamics Simulations ◽  
Molecular Mechanism ◽  
Time Scale ◽  
Co2 Absorption ◽  
Preferential Interaction ◽  
Dynamics Simulations ◽  
Amino Acid Ionic Liquid

The time-scale and site preferential interaction of CO2 absorption in tetra-butylphosphonium lysinate amino acid ionic liquid is examined using molecular dynamics simulations.

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