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Chilton–Colburn J-factor analogy (also known as the modified Reynolds analogy [1]) is a successful and widely used analogy between heat, momentum, and mass transfer.The basic mechanisms and mathematics of heat, mass, and momentum transport are essentially the same.
In thermodynamics, an activity coefficient is a factor used to account for deviation of a mixture of chemical substances from ideal behaviour. [1] In an ideal mixture, the microscopic interactions between each pair of chemical species are the same (or macroscopically equivalent, the enthalpy change of solution and volume variation in mixing is zero) and, as a result, properties of the mixtures ...
The first general metric for green chemistry remains one of the most flexible and popular ones. Roger A. Sheldon’s environmental factor (E-factor) can be made as complex and thorough or as simple as desired and useful. [10] The E-factor of a process is the ratio of the mass of waste per mass of product:
Python-based Simulations of Chemistry Framework (PySCF) is an ab initio computational chemistry program natively implemented in Python program language. [ 1 ] [ 2 ] The package aims to provide a simple, light-weight and efficient platform for quantum chemistry code developing and calculation.
A stochastic or random process can be defined as a collection of random variables that is indexed by some mathematical set, meaning that each random variable of the stochastic process is uniquely associated with an element in the set. [4] [5] The set used to index the random variables is called the index set.
where is the ratio of the rate of the substituted reaction compared to the reference reaction, ρ* is the sensitivity factor for the reaction to polar effects, σ* is the polar substituent constant that describes the field and inductive effects of the substituent, δ is the sensitivity factor for the reaction to steric effects, and E s is ...
Free-energy perturbation (FEP) is a method based on statistical mechanics that is used in computational chemistry for computing free-energy differences from molecular dynamics or Metropolis Monte Carlo simulations. The FEP method was introduced by Robert W. Zwanzig in 1954. [1]
An example method for mapping landscapes is replica exchange simulation, which has the advantage when applied to rare event problems that piecewise correct trajectory fragments are generated in the course of the method, allowing some direct analysis of the dynamic behaviour even without generating the full landscape.