Molecular dynamics method was used to simulate the binary system of n-hexane and l-butyl-3-methylimid- azolium thiocyanate ([BMIM] [SCN]). The density and viscosity of the system were obtained. Four radial distribution functions (i.e. n-hexane-n-hexan...
Molecular dynamics simulations have been used to compute the surface tension of linear alkanes. The OPLS force field has been compared with the SKS force field for alkanes (n-hexane, n-decane and n-hexadecane) over two ranges of temperature: high temperatures where no experimental data are ...
Parallel molecular dynamics (MD) simulations were used to probe the oriented attachment of two gold nanoparticles immersed in liquid n-hexane solvent. For the free moving and for nanoparticles with fixed orientation at different centers of mass separation distances, we have calculated quantitative and ...
Experimental equilibrium isotherms, Henry's law constants, and heats of sorption are reported for n-hexane, benzene, toluene, p-xylene, mesitylene, naphthalene, trimethylbenzene (TMP), and hexamethylbenzene (HMB) in La-exchanged zeolite Y (Si/Al = 1.8). Henry's law constants and energies of...
Fig. 2: Crystal structures of AaNGT complexed to UDP-Gal, UDP-2F-Glc, and UDP-FGNWTT. a Ribbon structure of the AaNGT complexed to UDP and FGNWTT. The N-terminal AAD, the N-terminal Rossmann and C-terminal Rossmann fold subdomains are colored in cyan, yellow and orange, respectively....
Synthesis, crystal structure, electrochemistry and electronic paramagnetic resonance spectroscopy of [M{(PPh2CH2)3CMe}(o-S2C6H4)][PF6]n(M = Fe, Co or Rh; n... Monomeric thiolate complexes of formula [M{(PPh2CH2)3CMe}(o-S2C6H4)][PF6]n(M = FeII, FeIII, CoII, CoIII, RhII or ...
PolymerFormulaGlass Transition Temperature (°C) (Tg)Crystalline Melting Temperature (°C) (Tm) Polyethylene (CH2–CH2)n −125 137 Polypropylene (CH2–CHCH3)n −13 176 Poly vinyl chloride (CH2–CHCl)n 81 273 Polystyrene (CH2–CH[C6H5])n 100 240 PolytetrafluoroethylenePTFE, Teflon (CF...
The molecular weight (formula weight) of a compound is the sum of the atomic weights of all the atoms in a molecule and can be determined by a variety of methods. Crude oil, being a complex mixture of (at least) several thousand constituents requires qualification of the molecular weight as...
The molecular weight (formula weight) of a compound is the sum of the atomic weights of all the atoms in a molecule and can be determined by a variety of methods. Crude oil, being a complex mixture of (at least) several thousand constituents requires qualification of the molecular weight as...
spectrometry principally provides detailed information of the hydrocarbon types, the formulae, and the concentration of all the components in a fraction. Generally, hydrocarbon derivatives oflow molecular weight, e.g., methane, ethane, and propane, are gases; those of intermediate molecular weight, ...