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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]
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 ...
SciPy (pronounced / ˈ s aɪ p aɪ / "sigh pie" [2]) is a free and open-source Python library used for scientific computing and technical computing. [3]SciPy contains modules for optimization, linear algebra, integration, interpolation, special functions, FFT, signal and image processing, ODE solvers and other tasks common in science and engineering.
DWSIM is an open-source CAPE-OPEN compliant chemical process simulator for Windows, Linux and macOS.DWSIM is built on top of the Microsoft .NET and Mono Platforms and features a graphical user interface (GUI), advanced thermodynamics calculations, reactions support and petroleum characterization / hypothetical component generation tools.
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.
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 ...
3 Things Retirees Should Sell To Build Their Retirement Savings. This article originally appeared on GOBankingRates.com: 5 Items From the 1970s That Are Worth a Lot of Money. Show comments.