Published July 7, 2016 | Version v1
Journal article

Molecular dynamics simulation of a binary mixture near the lower critical point

  • 1. Theoretical Biological Physics, Department of Theoretical Physics, Royal Institute of Technology (KTH), AlbaNova University Center, SE-106 91 Stockholm (Sweden)
  • 2. Max-Planck-Institut für Intelligente Systeme, Heisenbergstrasse 3, D-70569 Stuttgart (Germany)
  • 3. Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01-224 Warsaw (Poland)

Description

2,6-lutidine molecules mix with water at high and low temperatures but in a wide intermediate temperature range a 2,6-lutidine/water mixture exhibits a miscibility gap. We constructed and validated an atomistic model for 2,6-lutidine and performed molecular dynamics simulations of 2,6-lutidine/water mixture at different temperatures. We determined the part of demixing curve with the lower critical point. The lower critical point extracted from our data is located close to the experimental one. The estimates for critical exponents obtained from our simulations are in a good agreement with the values corresponding to the 3D Ising universality class.

Additional details

Identifiers

Publishing Information

Journal Title
Journal of Chemical Physics
Journal Volume
145
Journal Issue
1
Journal Page Range
vp.
ISSN
0021-9606
CODEN
JCPSA6

INIS

Country of Publication
United States
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
49022769
Subject category
S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
Descriptors DEI
BINARY MIXTURES; HETEROCYCLIC COMPOUNDS; MOLECULAR DYNAMICS METHOD; SIMULATION; TEMPERATURE RANGE 0065-0273 K; WATER
Descriptors DEC
CALCULATION METHODS; DISPERSIONS; HYDROGEN COMPOUNDS; MIXTURES; ORGANIC COMPOUNDS; OXYGEN COMPOUNDS; TEMPERATURE RANGE

Optional Information

Notes
(c) 2016 Author(s)