Consistency of Ion Adsorption and Excess Surface Tension in Molecular Dynamics Simulations of Aqueous Salt Solutions

2008 ◽  
Vol 112 (49) ◽  
pp. 19431-19442 ◽  
Author(s):  
Daniel J. V. A. dos Santos ◽  
Florian Müller-Plathe ◽  
Volker C. Weiss
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Molecular Dynamics Simulations ◽  
Ion Adsorption ◽  
Salt Solutions ◽  
Excess Surface ◽  
Aqueous Salt Solutions ◽  
Dynamics Simulations

Ion Specificity at the Peptide Bond: Molecular Dynamics Simulations ofN-Methylacetamide in Aqueous Salt Solutions

2010 ◽  
Vol 114 (2) ◽  
pp. 1213-1220 ◽  
Author(s):  
Jan Heyda ◽  
Jordan C. Vincent ◽  
Douglas J. Tobias ◽  
Joachim Dzubiella ◽  
Pavel Jungwirth
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Peptide Bond ◽  
Salt Solutions ◽  
Ion Specificity ◽  
Aqueous Salt Solutions ◽  
Dynamics Simulations

Molecular Dynamics Simulations of the Surface Tension and Structure of Salt Solutions and Clusters

2012 ◽  
Vol 116 (10) ◽  
pp. 3198-3204 ◽  
Author(s):  
Lu Sun ◽  
Xin Li ◽  
Thomas Hede ◽  
Yaoquan Tu ◽  
Caroline Leck ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Molecular Dynamics Simulations ◽  
Salt Solutions ◽  
Dynamics Simulations

scholarly journals Interface Characteristics of Neat Melts and Binary Mixtures of Polyethylenes from Atomistic Molecular Dynamics Simulations

Polymers ◽  
2020 ◽  
Vol 12 (5) ◽  
pp. 1059
Author(s):  
Sanghun Lee ◽  
Curtis W. Frank ◽  
Do Y. Yoon
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Molecular Dynamics Simulations ◽  
Binary Mixtures ◽  
Surface Segregation ◽  
Surface Region ◽  
Polymer Chains ◽  
Methyl Groups ◽  
Free Standing ◽  
Dynamics Simulations

Molecular dynamics simulations of free-standing thin films of neat melts of polyethylene (PE) chains up to C150H302 and their binary mixtures with n-C13H28 are performed employing a united atom model. We estimate the surface tension values of PE melts from the atomic virial tensor over a range of temperatures, which are in good agreement with experimental results. Compared with short n-alkane systems, there is an enhanced surface segregation of methyl chain ends in longer PE chains. Moreover, the methyl groups become more segregated in the surface region with decreasing temperature, leading to the conclusion that the surface-segregation of methyl chain ends mainly arises from the enthalpic origin attributed to the lower cohesive energy density of terminal methyl groups. In the mixtures of two different chain lengths, the shorter chains are more likely to be found in the surface region, and this molecular segregation in moderately asymmetric mixtures in the chain length (C13H28 + C44H90) is dominated by the enthalpic effect of methyl chain ends. Such molecular segregation is further enhanced and dominated by the entropic effect of conformational constraints in the surface for the highly asymmetric mixtures containing long polymer chains (C13H28 + C150H3020). The estimated surface tension values of the mixtures are consistent with the observed molecular segregation characteristics. Despite this molecular segregation, the normalized density of methyl chain ends of the longer chain is more strongly enhanced, as compared with the all-segment density of the longer chain itself, in the surface region of melt mixtures. In addition, the molecular segregation results in higher order parameter of the shorter-chain segments at the surface and deeper persistence of surface-induced segmental order into the film for the longer chains, as compared with those in neat melt films.

scholarly journals Determining the composition of the vacuum–liquid interface in ionic-liquid mixtures

2018 ◽  
Vol 206 ◽  
pp. 497-522 ◽  
Author(s):  
E. J. Smoll ◽  
M. A. Tesa-Serrate ◽  
S. M. Purcell ◽  
L. D’Andrea ◽  
D. W. Bruce ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Liquid Mixtures ◽  
Liquid Interface ◽  
Liquid Interfaces ◽  
Dynamics Simulations

The vacuum–liquid interfaces of a number of ionic-liquid mixtures have been investigated using a combination of RAS-LIF, selected surface tension measurements, and molecular dynamics simulations.

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