In this paper we present a surface formulation and curved panel integration method for computing the van der Waals interaction energy between a molecular solute and aqueous solvent. This modeling problem arises in computational drug design, where one wishes to understand the energetic tradeoff between a trial drug’s interactions with solvent and its interactions with the target. We use the dive...

(R)-1-phenyl-2,2,2-trifluoroethanol and its hydrogen bonded adducts with achiral (water, tetrahydrofuran) and chiral solvent molecules ((R)- and (S)-butan-2-ol, (R)- and (S)-3-hydroxy-tetrahydrofuran) have been ionized by resonant two-photon absorption. The presence of photofragments, attributable to the occurrence of a hydrogen fluoride loss reaction, has been interpreted with the aid of theor...

Solid coconut waste was produced after coconut milk extraction process and may still contain up to 24 wt.% oil content. In this work, extraction of oil from coconut waste using batch and soxhlet extractor was studied. Effect of particle size diameter, type of solvent and solvent to solid ratio on the kinetic and thermodynamic parameters; entropy, enthalpy and free energy of extraction were inve...

A very simple, rapid and sensitive dispersive liquid-liquid microextraction (DLLME) followed by gas chromatography and flame ionization detection (GC-FID) was developed for the determination of phenol and carvacrol in honey samples. A mixture of 100 μl dichloromethane (extraction solvent) and 0.5 ml acetonitrile (disperser solvent) was rapidly injected into sample solution. Thereby a cloudy sol...

Abstract Viscosity is the resistance of a material to continuous deformation exerted by shear force. High viscosity, which sometimes greater than 1 million mPa s, at initial reservoir conditions, major challenge recovery, production, and transportation bitumen. Addition organic solvents or diluents with bitumen leads significant viscosity reduction forms basis for steam/solvent-assisted recover...

isotactic poly (1-butene), ipbu-1, was synthesized by using a metallocene catalyst. the thermodynamic phase behavior of polymer–organic solvents systems is very important in every polymer application.  in this paper, the solid–liquid equilibrium of ipbu-1 with different organic solvents (1-heptyne, cyclo octane) was studied by a mathematical model. by considering the experiments temperature-mol...

Two types of photoinitiator are considered: (1) transition metal complexes (mainly carbonyls), (2) chelates of transition metals. In systems of type (1) the metal is in a low oxidation state and an organic halide is generally, but not always, present; on thc other hand, in (2) the metal is initially in a high oxidation state. Comparison between photoand thermal-initiation is made for each type....

in the 1970 s, regulations in some counries forced usersof heavy residue to limit pollutant emissions at industrial sites, also forced producers to up grade their heavy products for export and domestic use. for this reason iran as a producer, exporter and consumer has to develop mew upgrading processes.the most common processes for upgrading heavy oil are catalytic processes, but existence of h...

2014 We consider three types of critical points associated with the segregation of long, flexible, polymer chains : 1) one polymer + poor solvent, 2) two molten polymer species without solvent, 3) two dilute polymer species in a good solvent. For all these cases the Flory Huggins theory (or its extensions) would lead to a classical (mean field) type of critical behaviour. We analyse the critica...

Introduction The assembly of alkane-based molecular layers on metals (e.g. Au, Ag, Pt) and, to a smaller extent, on semiconductors (e.g. GaAs, Si) has been investigated in detail. Such chemistries, although potentially valuable in surface engineering and patterning, cannot facilitate charge transport on the molecular level due to their backbone saturation. On the other hand, π-conjugated system...