Molecular dynamics simulations of the surface tension of n-hexane, n- decane and n-hexadecane

Molecular evaporation and condensation of liquid n-alkane films

Energetic, structural, and dynamical properties of solid-to-liquid and liquid-to-vapor interfaces and molecular evaporation and condensation processes from high-temperature liquid n-C6Ht4 and n-Ct6Hs4 films were investigated with molecular dynamics simulations. For hexadecane all evaporation events occurred via monomers while for hexane, evaporation of monomers as well as dimers were observed. ...

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations

Molecular Dynamics Study of a Surfactant-Mediated Decane-Water Interface: Effect of Molecular Architecture of Alkyl Benzene Sulfonate

The effect of molecular architecture of a surfactant, particularly the attachment position of benzene sulfonate on the hexadecane backbone, at the decane-water interface was investigated using atomistic MD simulations. We consider a series of surfactant isomers in the family of alkyl benzene sulfonates, denoted by m-C16, indicating a benzene sulfonate group attached to the mth carbon in a hexad...

α-Olefins Synthesis from Fischer-Tropsch Reaction in a Trickle Bed Reactor

The influence of solvent on the selectivity of α-olefin in the product hydrocarbon as a function of carbon number over a 20 wt.% Co on SiO2 catalyst under the typical reaction conditions of 513 K, 4.5 MPa and H2/CO = 2 has been investigated. Hydrocarbons with different carbon numbers and molecular structures, including n-hexane, n-octane, n-decane, n-dodecane, n-hexadecane, iso-octane and decah...

Molecular dynamics simulations of the rheology of normal decane, hexadecane, and tetracosane

Extensive nonequilibrium molecular dynamics simulations have been carried out for liquid decane, hexadecane, and tetracosane at densities corresponding to atmospheric pressure and near ambient temperatures. The strain-rate-dependent viscosity has been obtained for strain rates ranging over several orders of magnitude. At high strain rate, the viscosities for all alkanes studied here have simila...