Benchmark Study of Alkane Molecular Chains

Solubility and molecular conformations of n-alkane chains in water.

We employ molecular dynamics simulations to study the solubility and molecular conformations of n-alkane chains in water. We find nearly exponential decrease in solubility with carbon number up to n-eicosane (C(20)), and excellent agreement with experiment up to n-dodecane (C(12)). We detect no sharp break in the dependence of the solubility upon carbon number. A free energy landscape analysis ...

Crystallization mechanism in melts of short n-alkane chains.

We study crystallization in a model system for eicosane (C20) by means of molecular dynamics simulation and identify the microscopic mechanisms of homogeneous crystal nucleation and growth. For the nucleation process, we observe that chains first align and then straighten. Then the local density increases and finally the monomer units become ordered positionally. The subsequent crystal growth p...

MOLDY Report: Benchmark Study A Molecular Dynamics Benchmark Study: Infiniband vs. Gigabit Ethernet Performance

A computational study of vicinal fluorination in 2,3-difluorobutane: implications for conformational control in alkane chains.

A comprehensive conformational analysis of both 2,3-difluorobutane diastereomers is presented based on density functional theory calculations in vacuum and in solution, as well as NMR experiments in solution. While for 1,2-difluoroethane the fluorine gauche effect is clearly the dominant effect determining its conformation, it was found that for 2,3-difluorobutane there is a complex interplay o...

Molecular and thermal diffusion coefficients of alkane-alkane and alkane-aromatic binary mixtures: effect of shape and size of molecules.

New molecular and thermal diffusion coefficients of binary mixtures of normal decane-normal alkanes and methylnaphthalene-normal alkanes are measured at atmospheric pressure and T = 25 degrees C. The normal alkanes used in this work include nC5-nC20. Thermal diffusion coefficients were measured in a thermogravitational column. Molecular diffusion coefficients were measured using an open-ended c...