Symmetry numbers and chemical reaction rates

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Dissipation Scale Fluctuations and Chemical Reaction Rates in Turbulent Flows

Small separation between reactants, not exceeding 10−8−10−7cm, is the necessary condition for various chemical reactions. It is shown that random advection and stretching by turbulence leads to formation of scalar-enriched sheets of strongly fluctuating thickness ηc. The molecular-level mixing is achieved by diffusion across these sheets (interfaces) separating the reactants. Since diffusion ti...

متن کامل

Real-Time Computability of Real Numbers by Chemical Reaction Networks

We explore the class of real numbers that are computed in real time by deterministic chemical reaction networks that are integral in the sense that all their reaction rate constants are positive integers. We say that such a reaction network computes a real number α in real time if it has a designated species X such that, when all species concentrations are set to zero at time t = 0, the concent...

متن کامل

The Retrieval of Chemical Reaction Rates Using Genetic Algorithms

A general inversion procedure for determining the optimum rate coe cients for chemical kinetic schemes, based upon limited net species production data, using Genetic Algorithm techniques is presented. The objective of the optimisation process is to derive rate parameters such that the given net species production rates at various conditions are simultaneously achieved by searching the parameter...

متن کامل

Approximation of chemical reaction rates in turbulent combustion simulation

It is essential to increase the efficiency of the commercially available combustion engines because of the limitations in fossil energy resources and environmental pollution Also the emission standards are a challenging aspect. If one succeeds in designing the combustion process, in particular the chemical reactions, it would be feasible to partly replace complex experiments by computer simulat...

متن کامل

RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

We present RPMDrate, a computer program for the calculation of gas phase bimolecular reaction rate coefficients using the ring polymer molecular dynamics (RPMD) method. The RPMD rate coefficient is calculated using the Bennett-Chandler method as a product of a static (centroid density quantum transition state theory (QTST) rate) and a dynamic (ring polymer transmission coefficient) factor. The ...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Theoretical Chemistry Accounts

سال: 2007

ISSN: 1432-881X,1432-2234

DOI: 10.1007/s00214-007-0328-0