Polyisoprene local dynamics in solution: Comparison between molecular dynamics simulations and optimized Rouse–Zimm local dynamics

1998 ◽  
Vol 108 (3) ◽  
pp. 1245-1252 ◽  
Author(s):  
Angelo Perico ◽  
Neil E. Moe ◽  
M. D. Ediger
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Local Dynamics ◽  
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.

Polyisoprene local dynamics in solution: Comparison between molecular dynamics simulations and high order diffusion theory

2001 ◽  
Vol 114 (4) ◽  
pp. 1876-1886 ◽  
Author(s):  
Giovanni La Penna ◽  
Paola Carbone ◽  
Rita Carpentiero ◽  
Arnaldo Rapallo ◽  
Angelo Perico
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Diffusion Theory ◽  
High Order ◽  
Local Dynamics ◽  
Dynamics Simulations

Local dynamics in a long-chain alkane melt from molecular dynamics simulations and neutron scattering experiments

1997 ◽  
Vol 107 (12) ◽  
pp. 4751-4755 ◽  
Author(s):  
Grant D. Smith ◽  
Wolfgang Paul ◽  
Do Y. Yoon ◽  
Achim Zirkel ◽  
Joerg Hendricks ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Local Dynamics ◽  
Dynamics Simulations ◽  
Long Chain
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