Solvent effects on chemical reaction profiles. I. Monte Carlo simulation of hydration effects on quantum chemically calculated stationary structures

1985 ◽  
Vol 83 (8) ◽  
pp. 3970-3982 ◽  
Author(s):  
O. Tapia ◽  
J. M. Lluch
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Chemical Reaction ◽  
Solvent Effects

Prediction of Chemical Reaction Yield in a Microreactor and Development of a Pilot Plant Using the Numbering-Up of Microreactors

2010 ◽  
Author(s):  
Shigenori Togashi ◽  
Yukako Asano ◽  
Yoshishige Endo
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Chemical Reaction ◽  
Rate Constant ◽  
Pilot Plant ◽  
Reaction Rate ◽  
Main Product ◽  
Reaction Rate Constant ◽  
Reaction Yield ◽  
Production Scale

The chemical reaction yield was predicted by using Monte Carlo simulation. The targeted chemical reaction of a performance evaluation using the microreactor is the consecutive reaction. The main product P1 is formed in the first stage with the reaction rate constant k1. Moreover, the byproduct P2 is formed in the second stage with the reaction rate constant k2. It was found that the yield of main product P1 was improved by using a microreactor when the ratio of the reaction rate constants became k1/k2 >1. To evaluate the Monte Carlo simulation result, the yields of the main products obtained in three consecutive reactions. It was found that the yield of the main product in cased of k1/k2 >1 increased when the microreactor was uesd. Next, a pilot plant involving the numbering-up of 20 microreactors was developed. The 20 microreactor units were stacked in four sets, each containing five microreactor units arranged. The maximum flow rate when 20 microreactors were used was 1 × 104 mm3/s, which corresponds to 72 t/year. Evaluation of the chemical performance of the pilot plant was conducted using a nitration reaction. The pilot plant was found to capable of increasing the production scale without decreasing the yield of the products.

Monte Carlo simulation of solvent effects on the threading of poly(ethylene oxide)

2004 ◽  
Vol 12 (3) ◽  
pp. S59-S71 ◽  
Author(s):  
Guoqiang Xu ◽  
Sagar S Rane ◽  
Carin A Helfer ◽  
Wayne L Mattice ◽  
Coleen Pugh
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Ethylene Oxide ◽  
Solvent Effects ◽  
Poly Ethylene Oxide ◽  
Poly Ethylene

Monte-Carlo Simulation Taking Account of Solvent Effects for a Conformation Analysis of Peptides in Solution

1994 ◽  
Vol 67 (3) ◽  
pp. 648-652 ◽  
Author(s):  
Masataka Kuroda ◽  
Kazuto Yamazaki ◽  
Tetsu Kobayashi ◽  
Nobutaka Fujii ◽  
Tooru Taga
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Solvent Effects ◽  
Conformation Analysis
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