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

Effect of modification of binary solvent molecules on ε-CL-20 crystal morphology: a molecular dynamics study

CrystEngComm ◽  
2021 ◽  
Author(s):  
Yanpeng Zhao ◽  
Guanwen Su ◽  
Guozhao Liu ◽  
Hongyuan Wei ◽  
Leping Dang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Crystal Morphology ◽  
Dynamics Simulation ◽  
Binary Solvent ◽  
Binary Solvent Systems ◽  
Solvent Systems ◽  
Solvent Molecules

The effects of thirteen binary solvent systems on the growth of CL-20 were studied by molecular dynamics simulation, and the effect of antisolvent properties on the solvent inhibition was systematically investigated.

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

Molecular dynamics simulation of the squarate anion in acetonitrile solution

2004 ◽  
Vol 6 (11) ◽  
pp. 2956 ◽  
Author(s):  
Ary O. Cavalcante ◽  
S�rgio M. Urahata ◽  
Mauro C. C. Ribeiro
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Acetonitrile Solution
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