Prediction of Rate Constants for Catalytic Reactions with Chemical Accuracy.
نویسنده
چکیده
Ex machina: A computational method for predicting rate constants for reactions within microporous zeolite catalysts with chemical accuracy has recently been reported. A key feature of this method is a stepwise QM/MM approach that allows accuracy to be achieved while using realistic models with accessible computer resources.
منابع مشابه
Ab Initio Calculation of Rate Constants for Molecule–Surface Reactions with Chemical Accuracy
The ab initio prediction of reaction rate constants for systems with hundreds of atoms with an accuracy that is comparable to experiment is a challenge for computational quantum chemistry. We present a divide-and-conquer strategy that departs from the potential energy surfaces obtained by standard density functional theory with inclusion of dispersion. The energies of the reactant and transitio...
متن کاملReactor modeling and kinetic parameters estimation for diethylbenzene (DEB) dehydrogenation reactions
Divinylbenzene (DVB) is produced by catalytic dehydrogenation of DEB at high temperature and atmospheric pressure. Ethylvinylbenzene (EVB) is produced as a useful chemical during dehydrogenation of DEB. Also some other liquid and gaseous by products is produced during dehydrogenation. A set-up has been developed to conduct the DEB dehydrogenation reactions experiments to prepare DVB at differen...
متن کاملCorrelation and Prediction of Solubility of CO2 in Amine Aqueous Solutions
The solubility of CO2 in the primary, secondary, tertiary and sterically hindered amine aqueous solutions at various conditions was studied. In the present work, the Modified Kent-Eisenberg (M-KE), the Extended Debye-Hückel (E-DH) and the Pitzer models were employed to study the solubility of CO2 in amine aqueous solutions. Two explicit equations are presented to evalu...
متن کاملKnowledge extraction from the problem-oriented data warehouses on chemical kinetics and thermochemistry
This paper discusses the technology of extracting the chemical knowledge from the structured electronic sources, problem-oriented systems of science data analytics, and methods of science data analysis. Application of the feed-forward artificial neural network for predicting the reactivity of a compound (the classical potential barrier) in reactions of hydrocarbons with hydrogen atom in solutio...
متن کاملModeling of Reversible Chain Transfer Catalyzed Polymerization by Moment Equations Method
A moment equations method was performed to study the Reversible chain Transfer Catalyzed Polymerization (RTCP) of styrene in 80°C. To do this, a kinetic scheme containing conventional free radical polymerization reactions and equilibrium reactions of RTCP was assumed. After obtaining mass balance equations, three moment equations were defined for free and dormant radicals and dead chains. M...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Angewandte Chemie
دوره 55 32 شماره
صفحات -
تاریخ انتشار 2016