منابع مشابه
Molecular conformation of n -alkanes using terrain/funneling methods
Understanding molecular conformation is a first step in understanding the waxing (or formation of crystals) of petroleum fuels. In this work, we study the molecular conformation of typical fuel oils modeled as pure n-alkanes. A multi-scale global optimization methodology based on terrain methods and funneling algorithms is used to find minimum energy molecular conformations of united atom n-alk...
متن کاملNanorheology of liquid alkanes
We report molecular dynamics simulations of liquid alkanes, squalane and tetracosane, confined between moving walls to which butane chains are tethered, effectively screening the details of the wall. As in an experiment, heat is removed by thermostatting the tethered molecules. Results obtained at high strain rates, typical of practical applications, suggest little or no difference between the ...
متن کاملTemperature-Dependent Terahertz Spectroscopy of Liquid n-alkanes
We describe measurements of the terahertz dielectric properties of normal alkanes. We study all of the liquid alkanes from pentane (C5) to hexadecane (C16) over the temperature range from 20–80°C, and obtain the absorption coefficients and refractive indices in the spectral range from 0.1 to 2.5 THz (3–83 cm). The mean molecular polarizability is found to vary linearly with chain length at all ...
متن کاملOn the behavior of solutions of xenon in liquid n-alkanes: solubility of xenon in n-pentane and n-hexane.
The solubility of xenon in liquid n-pentane and n-hexane has been studied experimentally, theoretically, and by computer simulation. Measurements of the solubility are reported for xenon + n-pentane as a function of temperature from 254 to 305 K. The uncertainty in the experimental data is less than 0.15%. The thermodynamic functions of solvation such as the standard Gibbs energy, enthalpy, and...
متن کاملLiquid-vapor equilibria and interfacial properties of n-alkanes and perfluoroalkanes by molecular simulation.
A molecular dynamics study is presented to assess the performance of a united-atom model in the prediction of liquid-vapor interfacial properties for short-chain perfluoroalkanes and their alkane counterparts. In particular, the ability of this model to discriminate between the surface-energy values of these two types of compounds was investigated over a wide temperature range corresponding to ...
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ژورنال
عنوان ژورنال: Biophysical Journal
سال: 1981
ISSN: 0006-3495
DOI: 10.1016/s0006-3495(81)84814-x