Hydrogen-bonded liquids, dynamic

Kato, T. Mizoshita, N. Kanie, K. Hydrogen-bonded liquid crystalline materials Supramolecular polymeric assembly and the induction of dynamic function. Macromol. Rapid Commun. 2001, 22, 797-814. 

M. S. Skaf, T. Fonseca and B. M. Ladanyi, Wave-vector-dependent dielectric relaxation in hydrogen-bonding liquids a molecular-dynamics study of methanol, J. Chem. Phys., 98 (1993) 8929-45 B. M. Ladanyi and M. S. Skaf, Wave vector-dependent dielectric relaxation of methanol-water mixtures, J. Phys. Chem., 100 (1996) 1368-80 M. S. Skaf, Molecular dynamics simulations of dielectric properties of dimethyl sulfoxide Comparison between available potentials, J. Chem. Phys., 107 (1997) 7996-8003. 

Hydration in Liquid Water, Hydrogen Bond Rearrangement Dynamics. 

It is known that first principles molecular dynamics may overcome the limitations related to the use of an intermolecular interaction model. However, it is not clear that the results for the structure of hydrogen bonding liquids predicted by first principles molecular dynamics simulations are necessarily in better agreement with experiment than those relying on classical simulations, and recent first principles molecular dynamics simulations of liquid water indicated that the results are dependent on the choice of different approximations for the exchange-correlation functional [50], Cluster calculations are an interesting alternative, although surface effects can be important and extrapolation to bulk phase remains a controversial issue. 

It is interesting to study the structural properties of the neat hydrogen-bonded liquid without the perturbing influence of apolar molecules in mixtures. As an example in this direction the dynamics of ethanol in the isotopic mixture are investigated. Data will be presented on ethanol-d6 samples containing 1 vol% (diluted) or 50 vol% (concentrated) of protonic ethanol (88). In contrast to the apolar CCU environment, additional H bonds between the ethanol molecules and their environment can be formed representing new species with modified properties. 

Crupi V, Majofino D, Migliardo P, Venuti V. (2002) Neutron scattering study and dynamic properties pf hydrogen-bonded liquids in mesoscopic confinement. l.The water czse. J Phys Chem B 106 10884-10894. 

Ohmine I, Tanaka H. Fluctuation, relaxations, and hydration in liquid water - hydrogen-bond rearrangement dynamics. Chem. Rev. 1993 93 2545-2566. 

Kato T (2000) Hydrogen-Bonded Liquid Crystals - Molecular Self-Assembly for Dynamically Functional Materials. 96 95-146 Katz E, see Shipway AN (2001) 99 237-281 Kauffmann GB, see Jorgensen CK (1990) 73 227-254 Keijzers CP, see Willemse J (1976) 28 83-126 Kelly JM, see Moucheron C (1998) 92 163-216... 

Hydrogen-Bonded Liquid Crystals Molecular Self-Assembly for Dynamically Functional Materials... 

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