Molecular dynamics study of the structure and mechanism of formation of molecular associates in aqueous solutions of surfactants

2013 ◽  
Vol 62 (7) ◽  
pp. 1519-1524
Author(s):  
A. A. Shahinyan ◽  
L. H. Arsenyan ◽  
A. H. Poghosyan
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solutions ◽  
Mechanism Of Formation ◽  
Molecular Associates

Molecular Dynamics Simulation of the Aggregation Patterns in Aqueous Solutions of Bile Salts at Physiological Conditions

2015 ◽  
Vol 119 (51) ◽  
pp. 15631-15643 ◽  
Author(s):  
Fatmegyul Mustan ◽  
Anela Ivanova ◽  
Galia Madjarova ◽  
Slavka Tcholakova ◽  
Nikolai Denkov
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Bile Salts ◽  
Dynamics Simulation ◽  
Physiological Conditions

Molecular Dynamics Investigation of Dipeptide - Transition Metal Salts in Aqueous Solutions

2010 ◽  
Vol 114 (49) ◽  
pp. 16632-16640 ◽  
Author(s):  
M. S. Santosh ◽  
Alexander P. Lyubartsev ◽  
Alexander A. Mirzoev ◽  
D. Krishna Bhat
Keyword(s):  
Molecular Dynamics ◽  
Transition Metal ◽  
Aqueous Solutions ◽  
Metal Salts ◽  
Transition Metal Salts

Molecular dynamics in aqueous solutions of β-cyclodextrin

2005 ◽  
Vol 120 (1-3) ◽  
pp. 67-69 ◽  
Author(s):  
V. Klepko ◽  
S. Ryabov ◽  
Yu. Kercha ◽  
L. Bulavin ◽  
R. Bila ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solutions

UNDERSTANDING DIFFERENT LCST LEVELS OF POLY(N-ALKYLACRYLAMIDE)S BY MOLECULAR DYNAMICS SIMULATIONS AND QUANTUM MECHANICS CALCULATIONS

2011 ◽  
Vol 10 (03) ◽  
pp. 359-370 ◽  
Author(s):  
JUAN PANG ◽  
HU YANG ◽  
JING MA ◽  
RONGSHI CHENG
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Steric Effect ◽  
Conformational Transition ◽  
Methyl Group ◽  
Branched Chain ◽  
Dynamics Simulations ◽  
Different Levels

Poly(N-alkylacrylamide) is a group of thermo-sensitive polymers that include poly (N-isopropylacrylamide), poly(N-n-propylacrylamide), poly(N-isopropylmethacryl-amide), and so on. The polymers exhibit different levels of lower critical solution temperatures (LCST) in aqueous solutions. In this article, their monomers and oligomers with 10 repeating units are selected, respectively, to demonstrate the cause of different LCST levels of the polymers in aqueous solutions using molecular dynamics simulations and quantum mechanics calculations. The monomers have functional groups of different steric volume that greatly affect the conformational transition of chains and LCST levels of the polymers. A branched chain of N-propyl group in N-isopropylacrylamide and an additional methyl group at α-carbon in N-isopropylmethacrylamide both increase the steric effect, making it more difficult for monomers to draw closer and resulting in higher LCST levels of the polymers. In addition, the simulated results from their corresponding oligomers exhibit the similar trend to those from the monomers.

scholarly journals Quantitative interpretation of molecular dynamics simulations for X-ray photoelectron spectroscopy of aqueous solutions

2016 ◽  
Vol 144 (15) ◽  
pp. 154704 ◽  
Author(s):  
Giorgia Olivieri ◽  
Krista M. Parry ◽  
Cedric J. Powell ◽  
Douglas J. Tobias ◽  
Matthew A. Brown
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Photoelectron Spectroscopy ◽  
Quantitative Interpretation ◽  
X Ray ◽  
Dynamics Simulations
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