scholarly journals Ion mobility and clustering of sodium hydroxybenzoates in aqueous solutions: a molecular dynamics simulation study

2014 ◽  
Vol 16 (36) ◽  
pp. 19314-19326 ◽  
Author(s):  
Jure Gujt ◽  
Črtomir Podlipnik ◽  
Marija Bešter-Rogač ◽  
Eckhard Spohr
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Simulation Study ◽  
Ion Mobility ◽  
Cluster Formation ◽  
Dynamics Simulation ◽  
High Concentrations

At sufficiently high concentrations hydroxybenzoate anions in aqueous solutions form clusters of various sizes and shapes. Different degrees of cluster formation for each isomer lead to differences in their mobility.

Molecular dynamics simulation study of distribution and dynamics of aqueous solutions of uranyl ions: the effect of varying temperature and concentration

2015 ◽  
Vol 17 (41) ◽  
pp. 27840-27850 ◽  
Author(s):  
Manish Chopra ◽  
Niharendu Choudhury
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Uranyl Ions ◽  
Orientational Distribution ◽  
Dynamics Simulations

Orientational distribution and dynamics of aqueous solutions of uranyl ions are studied at different concentrations and temperatures using molecular dynamics simulations.

Dynamics of actinyl ions in water: a molecular dynamics simulation study

2014 ◽  
Vol 16 (17) ◽  
pp. 8060-8069 ◽  
Author(s):  
Surya Prakash Tiwari ◽  
Neeraj Rai ◽  
Edward J. Maginn
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Separation Processes

The dynamics of actinyl ions (AnO2n+) in aqueous solutions is important not only for the design of advanced separation processes but also for understanding the fate of actinides in the environment.

A molecular dynamics simulation study of small cluster formation and migration in metals

2000 ◽  
Vol 283-287 ◽  
pp. 753-757 ◽  
Author(s):  
K Morishita ◽  
T Diaz de la Rubia ◽  
E Alonso ◽  
N Sekimura ◽  
N Yoshida
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Cluster Formation ◽  
Small Cluster ◽  
Dynamics Simulation ◽  
And Migration

Protonation-modulated localization of excess electrons in histidine aqueous solutions revealed by ab initio molecular dynamics simulations: anion-centered versus cation-centered localization

2017 ◽  
Vol 19 (21) ◽  
pp. 13807-13818
Author(s):  
Liang Gao ◽  
Yuxiang Bu
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Ab Initio ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Excess Electrons ◽  
Dynamics Simulations

In this work, we present an ab initio molecular dynamics simulation study on the interaction of an excess electron (EE) with histidine in its aqueous solution.

Sign in / Sign up

Export Citation Format

Share Document