Perspective: chemical dynamics simulations of non-statistical reaction dynamics

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

Quantum Chemical Reaction Dynamics

This section describes the research efforts and progress made for the implementation and performance of the quantum mechanical reactive scattering application (3D-REACT) across CASA heterogeneous computer environments with nodes that can reside at geographically different locations. This is a scientifically and technically important application. The formalism uses a symmetrized hyperspherical c...

متن کامل

Chemical reaction dynamics.

Understanding the motions of the constituent atoms in reacting molecules lies at the heart of chemistry and is the central focus of chemical reaction dynamics. The most detailed questions one can ask are about the evolution of molecules prepared in a single quantum state to products in individual states, and both calculations and experiments are providing such detailed understanding of increasi...

متن کامل

Application of Tube Dynamics to Non-statistical Reaction Processes

A technique based on dynamical systems theory, is introduced for the computation of lifetime distributions and rates of chemical reactions and scattering phenomena, even in systems that exhibit non-statistical behavior. In particular, we merge invariant manifold tube dynamics with Monte Carlo volume determination for accurate rate calculations. This methodology is applied to a three degree of f...

متن کامل

Chemical Dynamics of Monodispersed Iron Oxide Nanoparticles

This study is comprised of the synthesis and characterization of uniform fine particles of iron oxide in different shapes and sizes. Varying amounts of iron (III) chloride and sodium dihydrogen phosphate was heated at 98 oC for various periods, following the forced hydrolysis method. Scanning electron microscopic analysis showed that the shape and size of the precipitated particl...

متن کامل

Dynamics of a Reaction-diffusion System of Autocatalytic Chemical Reaction

The precise dynamics of a reaction-diffusion model of autocatalytic chemical reaction is described. It is shown that exactly either one, two, or three steady states exists, and the solution of dynamical problem always approaches to one of steady states in the long run. Moreover it is shown that a global codimension one manifold separates the basins of attraction of the two stable steady states....

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: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences

سال: 2017

ISSN: 1364-503X,1471-2962

DOI: 10.1098/rsta.2016.0204