Computer experiments on aqueous solutions. VI. Potential energy function for tert-butyl alcohol dimer and molecular dynamics calculation of 3 mol % aqueous solution of tert-butyl alcohol

Hideki Tanaka, Koichiro Nakanishi, Hidekazu Touhara

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Abstract

Molecular dynamics (MD) calculation has been carried out for a dilute aqueous solution of tert-butyl alcohol (TBA) at 298.15 K and with experimental density value by the use of constant temperature technique developed previously. The total number of molecule is 216, seven of which are TBA. The mole fraction of TBA is thus 0.032. For water-water and TBA-water interactions, the MCY (Matsuoka-Clementi-Yoshimine) potential and previously reported potential determined by MO calculation are used. A new potential for TBA-TBA is determined by ab initio LCAO SCF calculations for more than 500 different configurations with an STO-3G basis set and subsequent multiparameter fitting of the MO data to a 12-6-3-1 type potential energy function. The MD calculation is extended up to 84 000 time steps (26 ps) and final 60 000 time steps are used to calculate both static and dynamic properties of the system. Both hydrophobic hydration and interaction due to TBA molecules are proved to be stronger than those of methanol studied previously. Structural promotion of water is clearly observed in radial distribution functions and trajectories of each molecule. The configuration and trajectory of all the molecules in solution indicate clearly the association of TBA molecules. It is also found from pair interaction distribution functions that no hydrogen bonding interaction occurs between two TBA molecules. The self-diffusion coefficient of water in the solution is appreciably smaller than that in pure water.

Original languageEnglish
Pages (from-to)4065-4073
Number of pages9
JournalThe Journal of Chemical Physics
Volume81
Issue number9
Publication statusPublished - 1984
Externally publishedYes

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tert-Butyl Alcohol
Potential energy functions
Dimers
Molecular dynamics
alcohols
potential energy
dimers
molecular dynamics
aqueous solutions
Molecules
Water
Experiments
water
molecules
Distribution functions
distribution functions
Trajectories
trajectories
interactions
promotion

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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title = "Computer experiments on aqueous solutions. VI. Potential energy function for tert-butyl alcohol dimer and molecular dynamics calculation of 3 mol {\%} aqueous solution of tert-butyl alcohol",
abstract = "Molecular dynamics (MD) calculation has been carried out for a dilute aqueous solution of tert-butyl alcohol (TBA) at 298.15 K and with experimental density value by the use of constant temperature technique developed previously. The total number of molecule is 216, seven of which are TBA. The mole fraction of TBA is thus 0.032. For water-water and TBA-water interactions, the MCY (Matsuoka-Clementi-Yoshimine) potential and previously reported potential determined by MO calculation are used. A new potential for TBA-TBA is determined by ab initio LCAO SCF calculations for more than 500 different configurations with an STO-3G basis set and subsequent multiparameter fitting of the MO data to a 12-6-3-1 type potential energy function. The MD calculation is extended up to 84 000 time steps (26 ps) and final 60 000 time steps are used to calculate both static and dynamic properties of the system. Both hydrophobic hydration and interaction due to TBA molecules are proved to be stronger than those of methanol studied previously. Structural promotion of water is clearly observed in radial distribution functions and trajectories of each molecule. The configuration and trajectory of all the molecules in solution indicate clearly the association of TBA molecules. It is also found from pair interaction distribution functions that no hydrogen bonding interaction occurs between two TBA molecules. The self-diffusion coefficient of water in the solution is appreciably smaller than that in pure water.",
author = "Hideki Tanaka and Koichiro Nakanishi and Hidekazu Touhara",
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T1 - Computer experiments on aqueous solutions. VI. Potential energy function for tert-butyl alcohol dimer and molecular dynamics calculation of 3 mol % aqueous solution of tert-butyl alcohol

AU - Tanaka, Hideki

AU - Nakanishi, Koichiro

AU - Touhara, Hidekazu

PY - 1984

Y1 - 1984

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