Related papers: Amazing variational approach to chemical reactions
We discuss an earlier application of the Ritz variational method for strongly nonlinear problems. We clearly prove that the results derived for several extremely simple problems of supposedly physical and mathematical interest do not…
We propose a new and general formalism for elementary chemical reactions where quantum electronic variables are used as reaction coordinates. This formalism is in principle applicable to all kinds of chemical reactions ionic or covalent.…
Chemical reaction practicality is the core task among all symbol intelligence based chemical information processing, for example, it provides indispensable clue for further automatic synthesis route inference. Considering that chemical…
The analytic solution for the kinetic description of binary reactions can be seen as the continuum version of a basic discrete iterate mapping. This fact allows a clear definition of the reaction characteristic time which takes the backward…
The use of mathematical methods for the analysis of chemical reaction systems has a very long history, and involves many types of models: deterministic versus stochastic, continuous versus discrete, and homogeneous versus spatially…
The relativistic hydrodynamic approach is used to describe production of strangeness and/or heavy quarks in ultrarelativistic heavy ion reactions. Production processes are important ingredients of dissipative effects in the hadronic liquid.…
Ordinary differential equations are widely-used in the field of systems biology and chemical engineering to model chemical reaction networks. Numerous techniques have been developed to estimate parameters like rate constants, initial…
The primary emphasis of this work on kinetics is to illustrate the a posteriori approach to applications, where focus on data leads to novel outcomes, rather than the a priori tendencies of applied analysis which imposes constructs on the…
We study a system of interacting particles that randomly react to form new particles. The reaction flux is the rescaled number of reactions that take place in a time interval. We prove a dynamic large-deviation principle for the reaction…
Cellular signaling networks have evolved to cope with intrinsic fluctuations, coming from the small numbers of constituents, and the environmental noise. Stochastic chemical kinetics equations govern the way biochemical networks process…
Chemical reactions involve the movement of charges, and this work presents a mathematical model for describing chemical reactions in electrolytes. The model is developed using an energy variational method that aligns with classical…
This paper presents a nonlinear approach to measurements a general framework for dealing with variations of environmental conditions. My method may prove promising to extensions beyond classical physics, economics, and other sciences. I…
A numerically effective procedure for determining weakly reversible chemical reaction networks that are linearly conjugate to a known reaction network is proposed in this paper. The method is based on translating the structural and…
It is well-documented how artificial intelligence can have (and already is having) a big impact on chemical engineering. But classical machine learning approaches may be weak for many chemical engineering applications. This review discusses…
On the time scales accessible to atomistic numerical modelling, chemical reactions are considered rare events. Atomistic simulations are typically biased along a low-dimensional representation of a chemical reaction in an atomic structure…
We propose a general stochastic formalism for describing the evolution of chemical reactions involving a finite number of molecules. This approach is consistent with the statistical analysis based on the Chemical Master Equation, and…
A method for designing variational principles for the dynamics of a possibly dissipative and non-conservatively forced chain of particles is demonstrated. Some qualitative features of the formulation are discussed.
We introduce a mathematical framework for retrosynthetic analysis, an important research method in synthetic chemistry. Our approach represents molecules and their interaction using string diagrams in layered props - a recently introduced…
Years ago Edwards proposed a thermodynamic description of dense granular matter, in which the grains (the `atoms' of the system) interact with inelastic forces. The approach is intriguing but is not justified from first principles, and…
We develop a variational scheme in a field theoretic approach to a stochastic process. While various stochastic processes can be expressed using master equations, in general it is difficult to solve the master equations exactly, and it is…