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Lecture

Stochastic Reaction Simulation: Constantin

In course

CH-310: Dynamics and kinetics

The course covers the principles of chemical kinetics, including differential rate laws, derivation of exact and approximate integral rate laws for common elementary and composite reactions, fundamentals of collision and transition state theories, and appl ...

Description

This lecture covers the algorithm to simulate the reaction of molecules with elasticity using random numbers. It explains how to determine the probability of no reaction, set up a differential equation, and integrate it to obtain the reaction probability over time.

Instructor

Ulrich Lorenz

Official source

Related concepts (32)

Probability

Probability is the branch of mathematics concerning numerical descriptions of how likely an event is to occur, or how likely it is that a proposition is true. The probability of an event is a number between 0 and 1, where, roughly speaking, 0 indicates impossibility of the event and 1 indicates certainty. The higher the probability of an event, the more likely it is that the event will occur. A simple example is the tossing of a fair (unbiased) coin.

Probability theory

Probability theory or probability calculus is the branch of mathematics concerned with probability. Although there are several different probability interpretations, probability theory treats the concept in a rigorous mathematical manner by expressing it through a set of axioms. Typically these axioms formalise probability in terms of a probability space, which assigns a measure taking values between 0 and 1, termed the probability measure, to a set of outcomes called the sample space.

Stochastic differential equation

A stochastic differential equation (SDE) is a differential equation in which one or more of the terms is a stochastic process, resulting in a solution which is also a stochastic process. SDEs have many applications throughout pure mathematics and are used to model various behaviours of stochastic models such as stock prices, random growth models or physical systems that are subjected to thermal fluctuations. SDEs have a random differential that is in the most basic case random white noise calculated as the derivative of a Brownian motion or more generally a semimartingale.

Probability axioms

The Kolmogorov axioms are the foundations of probability theory introduced by Russian mathematician Andrey Kolmogorov in 1933. These axioms remain central and have direct contributions to mathematics, the physical sciences, and real-world probability cases. An alternative approach to formalising probability, favoured by some Bayesians, is given by Cox's theorem. The assumptions as to setting up the axioms can be summarised as follows: Let be a measure space with being the probability of some event , and .

Ordinary differential equation

In mathematics, an ordinary differential equation (ODE) is a differential equation (DE) dependent on only a single independent variable. As with other DE, its unknown(s) consists of one (or more) function(s) and involves the derivatives of those functions. The term "ordinary" is used in contrast with partial differential equations which may be with respect to one independent variable. A linear differential equation is a differential equation that is defined by a linear polynomial in the unknown function and its derivatives, that is an equation of the form where a_0(x), .

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