Glycerol condensed phases Part I. A molecular dynamics study
Using a model potential function we have performed a molecular dynamics simulation of
several static and dynamical properties of glycerol in the crystal, glass and liquid phases.
Comparison with available experimental data shows an excellent agreeent and proves the
validity of the potential model used. For the calculation of the molar specific heat of the liquid
and of the glass we have developed a theoretical approach which takes into account the
contributions of the conformational structure energy and of the vibrational energy computed …
several static and dynamical properties of glycerol in the crystal, glass and liquid phases.
Comparison with available experimental data shows an excellent agreeent and proves the
validity of the potential model used. For the calculation of the molar specific heat of the liquid
and of the glass we have developed a theoretical approach which takes into account the
contributions of the conformational structure energy and of the vibrational energy computed …
Glycerol condensed phases Part II. A molecular dynamics study of the conformational structure and hydrogen bonding
An analysis of the conformational properties and hydrogen bonding in the condensed
phases of glycerol is reported using the same model as adopted in Part I (Phys. Chem.
Chem. Phys., 1999, 1, 871). Structural properties of the liquid and glassy states are analyzed
in relation to the molecular backbone conformation of the glycerol molecule. The effects of
hydrogen bonding and of temperature on the conformational distribution are analyzed. The
structural and dynamical properties of hydrogen bonding in glycerol are also investigated …
phases of glycerol is reported using the same model as adopted in Part I (Phys. Chem.
Chem. Phys., 1999, 1, 871). Structural properties of the liquid and glassy states are analyzed
in relation to the molecular backbone conformation of the glycerol molecule. The effects of
hydrogen bonding and of temperature on the conformational distribution are analyzed. The
structural and dynamical properties of hydrogen bonding in glycerol are also investigated …
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