Search results
Results from the WOW.Com Content Network
For a non-holonomic process function, no such function may be defined. In other words, for a holonomic process function, λ may be defined such that dY = λδX is an exact differential. For example, thermodynamic work is a holonomic process function since the integrating factor λ = 1 / p (where p is pressure) will yield exact ...
Although most functions are written in Python, the computation critical modules are intensively optimized in C. As a result, the package works as efficient as other C/Fortran-based quantum chemistry program. PySCF is developed by Qiming Sun. [2] PySCF2.0 is the latest version of the program. [3]
VLE of the mixture of chloroform and methanol plus NRTL fit and extrapolation to different pressures. The non-random two-liquid model [1] (abbreviated NRTL model) is an activity coefficient model introduced by Renon and Prausnitz in 1968 that correlates the activity coefficients of a compound with its mole fractions in the liquid phase concerned.
Since 7 October 2024, Python 3.13 is the latest stable release, and it and, for few more months, 3.12 are the only releases with active support including for bug fixes (as opposed to just for security) and Python 3.9, [55] is the oldest supported version of Python (albeit in the 'security support' phase), due to Python 3.8 reaching end-of-life.
The activity of a real chemical is a function of the thermodynamic state of the system, i.e. temperature and pressure. Equipped with the activity coefficients and a knowledge of the constituents and their relative amounts, phenomena such as phase separation and vapour-liquid equilibria can be calculated. UNIFAC attempts to be a general model ...
The invariance properties of molecular descriptors can be defined as the ability of the algorithm for their calculation to give a descriptor value that is independent of the particular characteristics of the molecular representation, such as atom numbering or labeling, spatial reference frame, molecular conformations, etc. Invariance to molecular numbering or labeling is assumed as a minimal ...
The Williams-Landel-Ferry model, or WLF for short, is usually used for polymer melts or other fluids that have a glass transition temperature.. The model is: = (() +)where T-temperature, , , and are empiric parameters (only three of them are independent from each other).
Five eight-step random walks from a central point. Some paths appear shorter than eight steps where the route has doubled back on itself. (animated version)In mathematics, a random walk, sometimes known as a drunkard's walk, is a stochastic process that describes a path that consists of a succession of random steps on some mathematical space.