Methanol simulation studies

J. W. Handgraaf, E. J. Meijer, and M. P. Gaigeot, Density functional theory based molecular simulation study of liquid methanol. J. Chem. Phys. 121, 10111 10119 (2004). 

P. V. Kumar and M. Maroncelli, Polar solvation dynamics of polyatomic solutes simulation studies in acetonitrile and methanol, J. Chem. Phys., 103 (1995) 3038-60. 

Shevade, A.V., Jiang, S., and Gubbins, K.E. (1999). Adsorption of water-methanol mixtures in carbon and alumino-silicate pores a molecular simulation study. Mol. Phys., 97, 1139-48. 

Gaffney (USA) 2008 Cleaning semiconductor wafers simulation study results compared to steady-state, single compartment model Methanol Short-term (15-min) and long-term (2 to 4-hr) personrd and area samples (ppm)... 

A. Vishnyakov and A. V. Neimark, Molecular Simulation Study of Nafion Membrane Solvation in Water and Methanol, Journal of Physical Chemistry B, 104, 4471 (2000). 

Ouzounidou, M., Ipsakis, D., Voutetakis, S., Papadopoulou, S., Seferhs, P. (2009). A combined methanol autothermal steam reforming and PEM fuel cell pilot plant unit experimental and simulation studies. Energy, 34, 1733—1743. 

Both experimental and theoretical studies on the synthesis of TAME via reactive distillation have been performed. A rigorous model including 11 components and 4 reactions has been developed. The agreement between simulation and experiments is satisfactory. Simulations studies show a significant influence of the reflux ratio on conversion and selectivity for TAME related to methanol. 

Ma, L., Jiang, C., Adesina, A.A., Trimm, D.L. and Wainwright, M.S. (1996) Simulation studies of autolhennal reactor system for H2 production from methanol steam reforming. Chem. Eng. J., 62, 103-111. 

Vishnyakov A, Neimark AV. Molecular simulation study of Nation membrane solvation in water and methanol J Phys Chem B 2000 104.18 4471-8. 

Rosenthal SJ, Jimenez R, Fleming GR, Kumar PV, Maroncelli M (1994) Solvation dynamics in methanol—experimental and molecular-dynamics simulation studies. J Mol Liq 60 (l-3) 25-56.doi 10.1016/0167-7322(94)00738-l... 

In a subsequent simulation study, two important industrial selective oxidation processes were addressed in detail, namely the partial oxidation of methanol to formaldehyde and the epoxidation of ethylene to ethylene oxide. In both cases secondary undesired reactions play a significant role, i.e. the combustion of the primary product in the formaldehyde process and the combustion of the ethylene reactant in the ethylene oxide process, so that the study also provided information on how the adoption of high conductivity monolith catalysts would alfect the selectivity of industrial partial oxidation processes for both a consecutive and a parallel reaction scheme. For both processes intrinsic kinetics applicable to industrial catalysts as well as design and operational parameters for commercial reactors were derived from simulation studies and experimental investigations collected in the literature. 

There are two possible reasons why bpy reduces methanol oxidation on platinum more than oxygen reduction. One is the geometrical effect of bpy adsorbed on platinum, since a methanol molecule is larger than a dioxygen molecule, and the other reason is an electronic effect by bpy on a platinum orbital. A simple Monte Carlo simulation study indicates that selective oxygen reduction is caused by the difference in the number of required adsorption sites between methanol (four) and dioxygen molecules (two) (Shiroishi et al. 2005). The suppression of platinum oxide species by bpy is another factor that enhances the oxygen reduction. 

Dhar, B.R., Kirtania, K., 2009. Excess methanol recovery in biodiesel production process using a distillation column a simulation study. Chemical Engineering Research Bullettin 13,55-60. 

Roth C, Appelhagen A, Jobs N, Ludwig R (2012) Microheterogeneities in ionic-liquid-methanol solutions studied by FTIR spectroscopy, DFT calculations and molecular dynamics simulations. ChemPhysChem 13(7) 1708-1717. doi 10.1002/cphc.201101022... 

Also a simulation of the flow field in the methanol-reforming reactor of Figure 2.21 by means of the finite-volume method shows that recirculation zones are formed in the flow distribution chamber (see Figure 2.22). One of the goals of the work focused on the development of a micro reformer was to design the flow manifold in such a way that the volume flows in the different reaction channels are approximately the same [113]. In spite of the recirculation zones found, for the chosen design a flow variation of about 2% between different channels was predicted from the CFD simulations. In the application under study a washcoat cata-... 

The stability of niclosamide was studied in simulated gastric and intestinal juices, with and without enzymes, after incubation at 37°C. The remaining intact drug and its degradation products (2-chloro-4-nitroaniline and 5-chlorosalicylic acid) were extracted with chloroform/methanol (5 1) and determined by TLC and HPLC. The drug was stable in these media for at least 6 h [68]. 

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