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Statistical geometry characterization of global structure of TMAO and TBA aqueous solutions. / Anikeenko, A. V.; Kadtsyn, E. D.; Medvedev, N. N.

In: Journal of Molecular Liquids, Vol. 245, 01.11.2017, p. 35-41.

Research output: Contribution to journal › Article › peer-review

Harvard

Anikeenko, AV, Kadtsyn, ED & Medvedev, NN 2017, 'Statistical geometry characterization of global structure of TMAO and TBA aqueous solutions', Journal of Molecular Liquids, vol. 245, pp. 35-41. https://doi.org/10.1016/j.molliq.2017.06.001

APA

Anikeenko, A. V., Kadtsyn, E. D., & Medvedev, N. N. (2017). Statistical geometry characterization of global structure of TMAO and TBA aqueous solutions. Journal of Molecular Liquids, 245, 35-41. https://doi.org/10.1016/j.molliq.2017.06.001

Vancouver

Anikeenko AV, Kadtsyn ED, Medvedev NN. Statistical geometry characterization of global structure of TMAO and TBA aqueous solutions. Journal of Molecular Liquids. 2017 Nov 1;245:35-41. doi: 10.1016/j.molliq.2017.06.001

Author

Anikeenko, A. V. ; Kadtsyn, E. D. ; Medvedev, N. N. / Statistical geometry characterization of global structure of TMAO and TBA aqueous solutions. In: Journal of Molecular Liquids. 2017 ; Vol. 245. pp. 35-41.

BibTeX

@article{12393c0c37244c52a010c3d3dfa70d4f,
title = "Statistical geometry characterization of global structure of TMAO and TBA aqueous solutions",
abstract = "We study the spatial distribution of trimethylamine-N-oxide (TMAO) and tert-butyl alcohol (TBA) molecules in aqueous solutions at low concentrations using molecular dynamics simulation, Voronoi-Delaunay method, and statistical cluster analysis. A comparison of these solutions with the systems of randomly distributed hard spheres is carried out. It is shown that TMAO molecules are generally distributed like random spheres. On the contrary, the distribution of TBA substantially differs from the random one, being the result of the self-association process in TBA solutions. Thus, using the methods of statistical geometry and systems of random spheres as a reference system, one can carry out a quantitative characterization of a global structure of a solution to describe general features of the spatial distribution of the solute molecules.",
keywords = "Cluster analysis, Molecular dynamics simulation, Structure of solutions, TMAO aqueous solutions, Voronoi method, TRIMETHYLAMINE-N-OXIDE, MOLECULAR-DYNAMICS, PROTEIN, HYDROSTATIC-PRESSURE, TERT-BUTYL ALCOHOL, BINARY-MIXTURES, WATER MIXTURES, AMPHIPHILIC MOLECULES, UREA, SCATTERING",
author = "Anikeenko, {A. V.} and Kadtsyn, {E. D.} and Medvedev, {N. N.}",
year = "2017",
month = nov,
day = "1",
doi = "10.1016/j.molliq.2017.06.001",
language = "English",
volume = "245",
pages = "35--41",
journal = "Journal of Molecular Liquids",
issn = "0167-7322",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Statistical geometry characterization of global structure of TMAO and TBA aqueous solutions

AU - Anikeenko, A. V.

AU - Kadtsyn, E. D.

AU - Medvedev, N. N.

PY - 2017/11/1

Y1 - 2017/11/1

N2 - We study the spatial distribution of trimethylamine-N-oxide (TMAO) and tert-butyl alcohol (TBA) molecules in aqueous solutions at low concentrations using molecular dynamics simulation, Voronoi-Delaunay method, and statistical cluster analysis. A comparison of these solutions with the systems of randomly distributed hard spheres is carried out. It is shown that TMAO molecules are generally distributed like random spheres. On the contrary, the distribution of TBA substantially differs from the random one, being the result of the self-association process in TBA solutions. Thus, using the methods of statistical geometry and systems of random spheres as a reference system, one can carry out a quantitative characterization of a global structure of a solution to describe general features of the spatial distribution of the solute molecules.

AB - We study the spatial distribution of trimethylamine-N-oxide (TMAO) and tert-butyl alcohol (TBA) molecules in aqueous solutions at low concentrations using molecular dynamics simulation, Voronoi-Delaunay method, and statistical cluster analysis. A comparison of these solutions with the systems of randomly distributed hard spheres is carried out. It is shown that TMAO molecules are generally distributed like random spheres. On the contrary, the distribution of TBA substantially differs from the random one, being the result of the self-association process in TBA solutions. Thus, using the methods of statistical geometry and systems of random spheres as a reference system, one can carry out a quantitative characterization of a global structure of a solution to describe general features of the spatial distribution of the solute molecules.

KW - Cluster analysis

KW - Molecular dynamics simulation

KW - Structure of solutions

KW - TMAO aqueous solutions

KW - Voronoi method

KW - TRIMETHYLAMINE-N-OXIDE

KW - MOLECULAR-DYNAMICS

KW - PROTEIN

KW - HYDROSTATIC-PRESSURE

KW - TERT-BUTYL ALCOHOL

KW - BINARY-MIXTURES

KW - WATER MIXTURES

KW - AMPHIPHILIC MOLECULES

KW - UREA

KW - SCATTERING

UR - http://www.scopus.com/inward/record.url?scp=85020390667&partnerID=8YFLogxK

U2 - 10.1016/j.molliq.2017.06.001

DO - 10.1016/j.molliq.2017.06.001

M3 - Article

AN - SCOPUS:85020390667

VL - 245

SP - 35

EP - 41

JO - Journal of Molecular Liquids

JF - Journal of Molecular Liquids

SN - 0167-7322

ER -

ID: 9952856