Clathrate-like structure of water around some nonelectrolytes in dilute solution as revealed by computer simulation and X-ray diffraction studies

Hideki Tanaka, Koichiro Nakanishi, Keiko Nishikawa

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

An X-ray diffraction measurement has been carried out for a 3.9 mol% aqueous solution of TBA (tertiary butylalcohol) with an energy-dispersive diffractometer. Constant temperature molecular dynamics calculation has also been made for an aqueous solution model simulating the above-mentioned mixture. Both results suggest the formation of a fairly stable clathrate-like structure of water around TBA molecules.

Original languageEnglish
Pages (from-to)119-126
Number of pages8
JournalJournal of Inclusion Phenomena and Macrocyclic Chemistry
Volume2
Issue number1-2
DOIs
Publication statusPublished - Mar 1984
Externally publishedYes

Fingerprint

nonelectrolytes
clathrates
computer simulation
X-ray diffraction
X-Ray Diffraction
Computer Simulation
aqueous solutions
computerized simulation
X ray diffraction
Water
molecular dynamics
Computer simulation
Diffractometers
Molecular Dynamics Simulation
diffractometers
diffraction
water
Molecular dynamics
x rays
Molecules

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Chemistry(all)

Cite this

@article{8c5b5f77bc8640689642590142b510a2,
title = "Clathrate-like structure of water around some nonelectrolytes in dilute solution as revealed by computer simulation and X-ray diffraction studies",
abstract = "An X-ray diffraction measurement has been carried out for a 3.9 mol{\%} aqueous solution of TBA (tertiary butylalcohol) with an energy-dispersive diffractometer. Constant temperature molecular dynamics calculation has also been made for an aqueous solution model simulating the above-mentioned mixture. Both results suggest the formation of a fairly stable clathrate-like structure of water around TBA molecules.",
author = "Hideki Tanaka and Koichiro Nakanishi and Keiko Nishikawa",
year = "1984",
month = "3",
doi = "10.1007/BF00663247",
language = "English",
volume = "2",
pages = "119--126",
journal = "Journal of Inclusion Phenomena and Macrocyclic Chemistry",
issn = "1388-3127",
publisher = "Kluwer Academic Publishers",
number = "1-2",

}

TY - JOUR

T1 - Clathrate-like structure of water around some nonelectrolytes in dilute solution as revealed by computer simulation and X-ray diffraction studies

AU - Tanaka, Hideki

AU - Nakanishi, Koichiro

AU - Nishikawa, Keiko

PY - 1984/3

Y1 - 1984/3

N2 - An X-ray diffraction measurement has been carried out for a 3.9 mol% aqueous solution of TBA (tertiary butylalcohol) with an energy-dispersive diffractometer. Constant temperature molecular dynamics calculation has also been made for an aqueous solution model simulating the above-mentioned mixture. Both results suggest the formation of a fairly stable clathrate-like structure of water around TBA molecules.

AB - An X-ray diffraction measurement has been carried out for a 3.9 mol% aqueous solution of TBA (tertiary butylalcohol) with an energy-dispersive diffractometer. Constant temperature molecular dynamics calculation has also been made for an aqueous solution model simulating the above-mentioned mixture. Both results suggest the formation of a fairly stable clathrate-like structure of water around TBA molecules.

UR - http://www.scopus.com/inward/record.url?scp=0013670954&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0013670954&partnerID=8YFLogxK

U2 - 10.1007/BF00663247

DO - 10.1007/BF00663247

M3 - Article

AN - SCOPUS:0013670954

VL - 2

SP - 119

EP - 126

JO - Journal of Inclusion Phenomena and Macrocyclic Chemistry

JF - Journal of Inclusion Phenomena and Macrocyclic Chemistry

SN - 1388-3127

IS - 1-2

ER -