We have developed a united atom force field able to accurately describe the adsorption properties of linear alkanes in the sodium form of FAU-type zeolites. This force field successfully reproduces experimental adsorption properties of n-alkanes over a wide range of sodium cation densities, temperatures, and pressures. The force field reproduces the sodium positions in dehydrated FAU-type zeoli...

Size-segregated aerosol samples were collected in urban Nanjing, China during summer and autumn of 2007 including a period of hazy days during June 1-5. Organic aerosols in the haze event were characterized by elevated concentrations of levoglucosan, high molecular weight (HMW) n-alkanes, and HMW fatty acids due to the emissions from field burning of wheat straw. In contrast, organic aerosols o...

The paper presents the results of a study phase behavior five n-alkanes C34H70 (n-tetratriacontane), C36H74 (n-hexatriacontane), C38H78 (n-octatriacontane), C40H82 (n-tetracontane) and C42H86 (n-dotetracontane) presented as an aqueous dispersion with characteristic particle size 100–200 nm. was carried out by new optical method. melting, crystallization rotator temperatures these were determined.

(212 words) 1 2 Vibrio furnissii M1 was recently reported to biosynthesize n-alkanes when grown on 3 biopolymers, sugars or organic acids (Park, M. the present study, V. furnissii M1 was subjected to genomic analysis and studied 5 biochemically. The sequence of the 16S rRNA gene and repetitive (REP)-PCR showed 6 that V. furnissii M1 was not identical to other V. furnissii strains tested, but th...

Alkanes are major constituents of crude oil. They are also present at low concentrations in diverse non-contaminated because many living organisms produce them as chemo-attractants or as protecting agents against water loss. Alkane degradation is a widespread phenomenon in nature. The numerous microorganisms, both prokaryotic and eukaryotic, capable of utilizing alkanes as a carbon and energy s...

An important property that has been extensively studied in quantitative structure activityrelationship (QSAR) is the chromatographic retention index. QSAR study is suggested for theprediction of retention index of alkanes and alkenes compounds. Modeling of the retention indexof alkanes and alkenes compounds as a function of molecular structures was established bydifferent chemometrics methods. ...

Molecular dynamics simulations are carried out in a systematic manner to develop a coarse grain model for multiple-of-three carbon n-alkanes. The procedure involves optimizing harmonic bond and bend parameters, and Lennard-Jones nonbonded parameters, to match observables taken from fully atomistic simulations and from experiment. The experimental values used consist of surface tension and bulk ...

ion The linear alkanes, as most simple components, provide the fundamentals of fuel modeling in the case of more complicated components (alkenes, aromatics, polycyclic aromatic hydrocarbons, etc.). Meanwhile n-alkanes or blending of n-alkanes are by far the best studied class of compounds for which reliable, detailed chemical kinetic models for combustion exist and supposed to be the suitable s...

Retention times in reversed-phase liquid chromatography were quantitatively analyzed in silico using alkanes as standard compounds, much like they have been used for Kovats indices in gas chromatography. The molecular interaction energy was calculated between an analyte and a model hydrophobic phase using a molecular mechanics program. The solvation energy was calculated between an analyte and ...