Computer experiments on aqueous solutions. III. Monte Carlo calculation on the hydration of tertiary butyl alcohol in an infinitely dilute aqueous solution with a new water–butanol pair potential

1984 ◽  
Vol 80 (4) ◽  
pp. 1656-1670 ◽  
Author(s):  
Koichiro Nakanishi ◽  
Kenji Ikari ◽  
Susumu Okazaki ◽  
Hidekazu Touhara
Keyword(s):  
Aqueous Solution ◽  
Monte Carlo ◽  
Aqueous Solutions ◽  
Monte Carlo Calculation ◽  
Pair Potential ◽  
Computer Experiments ◽  
Butyl Alcohol ◽  
Tertiary Butyl Alcohol ◽  
Tertiary Butyl ◽  
Dilute Aqueous Solution

Resolving the Mystery of Aqueous Solutions of Tertiary Butyl Alcohol

2011 ◽  
Vol 115 (29) ◽  
pp. 9179-9183 ◽  
Author(s):  
Deepa Subramanian ◽  
Mikhail A. Anisimov
Keyword(s):  
Aqueous Solutions ◽  
Butyl Alcohol ◽  
Tertiary Butyl Alcohol ◽  
Tertiary Butyl

Mesoscale Inhomogeneities in Aqueous Solutions of 3-Methylpyridine and Tertiary Butyl Alcohol

2011 ◽  
Vol 56 (4) ◽  
pp. 1238-1248 ◽  
Author(s):  
Deepa Subramanian ◽  
Dmitry A. Ivanov ◽  
Igor K. Yudin ◽  
Mikhail A. Anisimov ◽  
Jan V. Sengers
Keyword(s):  
Aqueous Solutions ◽  
Butyl Alcohol ◽  
Tertiary Butyl Alcohol ◽  
Tertiary Butyl ◽  
Mesoscale Inhomogeneities

Motions of water molecules in dilute aqueous solutions of tertiary butyl alcohol; a neutron scattering study of hydrophobic hydration

1970 ◽  
Vol 319 (1537) ◽  
pp. 189-208 ◽  
Keyword(s):  
Aqueous Solutions ◽  
Water Structure ◽  
Hydrophobic Hydration ◽  
Step Length ◽  
Solute Concentration ◽  
Butyl Alcohol ◽  
Tertiary Butyl ◽  
Self Diffusion ◽  
Dilute Aqueous Solutions ◽  
Neutron Scattering Study

Cold neutron inelastic scattering experiments have been performed on dilute aqueous solutions of (CD 3 ) 3 COH and of solutions of (CH 3 ) 3 COH in D 2 O at 21 °C. From the broadening of the quasi-elastic peak and independently determined self-diffusion coefficients ( D ), diffusive lifetimes ( c ) of H 2 O molecules have been calculated as functions of solute concentration. The product Dc is insensitive to concentration, giving a mean diffusion step length of 0.14 nm. The inelastic portion of the spectrum, reflecting lattice-like hydrogen bonding modes indicates that the solute enhances the water ‘structure’ but that such structure bears no resemblance to ice.

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