Molecular dynamics in aqueous solutions of β-cyclodextrin

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.

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Molecular Dynamics Simulations, Solvatochromic Parameters, and Preferential Solvation in Aqueous Solutions of Ethaline, Ethylene Glycol, and Choline Chloride

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.0c00381 ◽

2020 ◽

Vol 65 (9) ◽

pp. 4556-4566 ◽

Cited By ~ 1

Author(s):

Meysam Aryafard ◽

Anis Karimi ◽

Ali Reza Harifi-Mood ◽

Babak Minofar

Keyword(s):

Molecular Dynamics ◽

Ethylene Glycol ◽

Aqueous Solutions ◽

Molecular Dynamics Simulations ◽

Choline Chloride ◽

Preferential Solvation ◽

Solvatochromic Parameters ◽

Dynamics Simulations

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

The Journal of Chemical Physics ◽

10.1063/1.4947027 ◽

2016 ◽

Vol 144 (15) ◽

pp. 154704 ◽

Cited By ~ 22

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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Structural Properties of Aqueous Solutions at the (100) and (101) Goethite Surfaces by Molecular Dynamics Simulation

Langmuir ◽

10.1021/acs.langmuir.8b02612 ◽

2018 ◽

Vol 34 (48) ◽

pp. 14498-14510 ◽

Cited By ~ 4

Author(s):

Louise J. Criscenti ◽

Tuan A. Ho ◽

David Hart

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Aqueous Solutions ◽

Structural Properties ◽

Dynamics Simulation

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SPECTRAL FEATURES AND HYDROGEN BOND STRUCTURE OF AQUEOUS SOLUTIONS OF ETHANOL

CHEMISTRY AND CHEMICAL ENGINEERING ◽

10.51348/cce202145 ◽

2021 ◽

pp. 30-33

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonds ◽

Aqueous Solutions ◽

Gaseous Medium ◽

Water Molecules ◽

Structural Reorganization ◽

Intermolecular Hydrogen Bonds ◽

Method Of Molecular Dynamics ◽

Combined Use ◽

Structure Of Aqueous Solutions

The aim of this work is develop an approach that makes it possible to study the spectral properties and structure of intermolecular hydrogen bonds in aqueous solutions of ethanol formed in systems whose existence in a gaseous medium or an isolated state is practically impossible. This approach bases on the combined use of infrared spectroscopy and molecular dynamics (MD) methods. An analysis give the structural reorganization of water molecules depending on the concentration of ethanol alcohol. It has been shown that the method of molecular dynamics with classical force fields makes it possible to explicitly take into account the molecules of the solvent and solute, and, thus, to investigate hydrogen bonds in the system and to interpret with the experimental data obtained by vibrational spectroscopy.

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