Molecular dynamics simulation on the local density distribution and solvation structure of supercritical CO 2 around naphthalene

2017 ◽  
Vol 130 ◽  
pp. 364-372 ◽  
Author(s):  
Tae Jun Yoon ◽  
Min Young Ha ◽  
Won Bo Lee ◽  
Youn-Woo Lee
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Density Distribution ◽  
Local Density ◽  
Dynamics Simulation ◽  
Solvation Structure

Absolute pKa Values and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics Simulation

2011 ◽  
Vol 7 (6) ◽  
pp. 1951-1961 ◽  
Author(s):  
Martina Mangold ◽  
Leslie Rolland ◽  
Francesca Costanzo ◽  
Michiel Sprik ◽  
Marialore Sulpizi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Amino Acids ◽  
Molecular Dynamics Simulation ◽  
Density Functional ◽  
Dynamics Simulation ◽  
Pka Values ◽  
Solvation Structure

Solvation structure of lanthanide(iii) bistriflimide salts in acetonitrile solution: a molecular dynamics simulation and EXAFS investigation

2019 ◽  
Vol 21 (24) ◽  
pp. 13058-13069 ◽  
Author(s):  
Valentina Migliorati ◽  
Adriano Filipponi ◽  
Francesco Sessa ◽  
Andrea Lapi ◽  
Alessandra Serva ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Coordination Complexes ◽  
Dynamics Simulation ◽  
Acetonitrile Solution ◽  
Solvation Structure ◽  
Acetonitrile Solutions ◽  
Solvent Molecules

Lanthanide3+ ions in acetonitrile solutions of bistriflimide salts form 10-fold coordination complexes composed of both solvent molecules and counterions

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