Molecular dynamics simulation of aggregation in dimethyl sulfoxide–water binary mixture
TLDR
In this paper, the structure, hydrogen bonding interaction, hydrophobic interaction and molecular aggregation in DMSO aqueous solutions with different concentrations were studied using molecular dynamics simulations.About:
This article is published in Computational and Theoretical Chemistry.The article was published on 2013-08-01 and is currently open access. It has received 45 citations till now. The article focuses on the topics: Water cluster & Hydrophobic effect.read more
Citations
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Ice Inhibition for Cryopreservation: Materials, Strategies, and Challenges
Tie Chang,Gang Zhao +1 more
TL;DR: In this paper, the basic ice cryodamage mechanisms in the cryopreservation process are described, and the recent development of chemical ice-inhibition molecules, including cryoprotectant, antifreeze protein, synthetic polymer, nanomaterial, and hydrogel, are summarized.
Journal ArticleDOI
Quantifying Hydrogen-Bond Populations in Dimethyl Sulfoxide/Water Mixtures
TL;DR: In infrared absorption spectroscopy of the S=O stretching mode combined with molecular dynamics and quantum chemistry models were used to directly quantify DMSO/water hydrogen-bond populations in binary mixtures, finding evidence for three distinct regimes.
Journal ArticleDOI
Preparation of PVA hydrogel with high-transparence and investigations of its transparent mechanism
TL;DR: In this article, polyvinyl alcohol (PVA) hydrogels with high transparence were prepared by dissolving PVA powders into dimethyl sulfoxide (DMSO) aqueous solutions with different concentrations.
Journal ArticleDOI
Catalytic conversion of glucose in dimethylsulfoxide/water binary mix with chromium trichloride: Role of water on the product distribution
TL;DR: In this paper, the impact of water content on the catalytic conversion of glucose was investigated in detail in different dimethylsulfoxide (DMSO)/H2O mixtures (vw = 0.17-0.50) with chromium trichloride hexahydrate (CrCl36H 2O) as the catalyst at 110-130 C. Water content in the binary mix was found to dominantly affect the product distribution.
Journal ArticleDOI
Effect of hydrogen bonding on self-diffusion in methanol/water liquid mixtures: A molecular dynamics simulation study
TL;DR: In this paper, a definition of hydrogen bonding state is proposed to detailedly analyze the effects of the type and number of hydrogen bonds on the water self-diffusion in the methanol/water mixtures of molalities from 1 to 5 meters.
References
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James C. Phillips,Rosemary Braun,Wei Wang,James C. Gumbart,Emad Tajkhorshid,Elizabeth Villa,Christophe Chipot,Robert D. Skeel,Laxmikant V. Kale,Klaus Schulten +9 more
TL;DR: NAMD as discussed by the authors is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems that scales to hundreds of processors on high-end parallel platforms, as well as tens of processors in low-cost commodity clusters, and also runs on individual desktop and laptop computers.
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The missing term in effective pair potentials
TL;DR: On the other hand, in this paper, a superparamagnetically collapsed Mossbauer spectrum is obtained for carbon with fewer active sites, and these particles sinter and carburize in a manner more similar to that of Fe particles supported on graphite.
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