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In computational chemistry, a solvent model is a computational method that accounts for the behavior of solvated condensed phases. [1] [2] [3] Solvent models enable simulations and thermodynamic calculations applicable to reactions and processes which take place in solution.
Efforts have been made to establish computer models of cellular behavior. For example, in 2007 researchers developed an in silico model of tuberculosis to aid in drug discovery, with the prime benefit of its being faster than real time simulated growth rates, allowing phenomena of interest to be observed in minutes rather than months. [9]
This poses a problem in ground water remediation, because the chemical must be able to mix with water to remove the contaminant. Fortunately, ozone (O 3) is about 12 times more soluble than O 2 [5] and, although it is still comparably insoluble, it is a strong oxidant. [3] The unique part of ozone oxidation is its in-situ application.
The laminar finite rate model computes the chemical source terms using the Arrhenius expressions and ignores turbulence fluctuations. This model provides with the exact solution for laminar flames but gives inaccurate solution for turbulent flames, in which turbulence highly affects the chemistry reaction rates, due to highly non-linear Arrhenius chemical kinetics.
The introduction of an in situ separation process in the reaction zone or vice versa leads to complex interactions between vapor–liquid equilibrium, mass transfer rates, diffusion and chemical kinetics, which poses a great challenge for design and synthesis of these systems. Side reactors, where a separate column feeds a reactor and vice ...
Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [1] It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules , groups of molecules, and solids. [ 2 ]
The in situ in ISCR is just Latin for "in place", signifying that ISCR is a chemical reduction reaction that occurs at the site of the contamination. Like ISCO, it is able to decontaminate many compounds, and, in theory, ISCR could be more effective in ground water remediation than ISCO.
In polymer chemistry, in situ polymerization is a preparation method that occurs "in the polymerization mixture" and is used to develop polymer nanocomposites from nanoparticles. There are numerous unstable oligomers ( molecules ) which must be synthesized in situ (i.e. in the reaction mixture but cannot be isolated on their own) for use in ...