Atomistic molecular-dynamics simulations of the size and shape of polyethylene in hexane at infinite dilution

2005 ◽  
Vol 122 (20) ◽  
pp. 204906 ◽  
Author(s):  
Gerhard Zifferer ◽  
Andreas Kornherr
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Infinite Dilution ◽  
Size And Shape ◽  
Dynamics Simulations

scholarly journals Molecular dynamics simulations of aqueous glycine solutions

CrystEngComm ◽  
2017 ◽  
Vol 19 (47) ◽  
pp. 7197-7206 ◽  
Author(s):  
Yuriy G. Bushuev ◽  
Svetlana V. Davletbaeva ◽  
Oscar I. Koifman
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Size And Shape ◽  
Dynamics Simulations

Pre-nucleation clusters of glycine are strongly hydrated dynamic solutes, which change size and shape within hundreds of picoseconds.

scholarly journals Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution fromAb InitioPotential and Molecular Dynamics Simulations

2013 ◽  
Vol 2013 ◽  
pp. 1-8 ◽  
Author(s):  
S. Tolosa ◽  
A. Hidalgo ◽  
J. A. Sansón
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Free Energy ◽  
Reaction Mechanism ◽  
Molecular Dynamics Simulations ◽  
Infinite Dilution ◽  
Theoretical Study ◽  
Water Model ◽  
Dynamics Simulations ◽  
Hydrolysis Of

A procedure for the theoretical study of chemical reactions in solution by means of molecular dynamics simulations of aqueous solution at infinite dilution is described usingab initiosolute-solvent potentials and TIP3P water model to describe the interactions. The procedure is applied to the study of neutral hydrolysis of various molecules (HCONH2, HNCO, HCNHNH2, and HCOOCH3) via concerted and water-assisted mechanisms. We used the solvent as a reaction coordinate and the free energy curves for the calculation of the properties related with the reaction mechanism, namely, reaction and activation energies.

scholarly journals Size and shape effects on the thermodynamic properties of nanoscale volumes of water

2017 ◽  
Vol 19 (13) ◽  
pp. 9016-9027 ◽  
Author(s):  
Bjørn A. Strøm ◽  
Jean-Marc Simon ◽  
Sondre K. Schnell ◽  
Signe Kjelstrup ◽  
Jianying He ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermodynamic Properties ◽  
Molecular Dynamics Simulations ◽  
Size And Shape ◽  
Shape Effects ◽  
Dynamics Simulations

Size and shape effects on the thermodynamic properties of nanoscale volumes of water in molecular dynamics simulations, based on the nanothermodynamic formalism of Terrell L. Hill.

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