Molecular reconstruction model based on structure oriented lumping and group contribution methods
Sign Up to like & getrecommendations! Published in 2017 at "Chinese Journal of Chemical Engineering"
DOI: 10.1016/j.cjche.2017.09.013
Abstract: Abstract Molecular management is a promising technology to face challenges in the refining industry, such as more stringent requirements for product oil and heavier crude oil, and to maximize the value of every molecule in… read more here.
Keywords: model based; group contribution; oriented lumping; structure oriented ... See more keywords
Artificial neural network approach for predicting blood brain barrier permeability based on a group contribution method
Sign Up to like & getrecommendations! Published in 2021 at "Computer methods and programs in biomedicine"
DOI: 10.1016/j.cmpb.2021.105943
Abstract: BACKGROUND AND OBJECTIVE The purpose of this study was to develop a quantitative structure-activity relationship (QSAR) model for the prediction of blood brain barrier (BBB) permeability by using artificial neural networks (ANN) in combination with… read more here.
Keywords: blood brain; group contribution; group; model ... See more keywords
A group contribution method for predicting the solubility of mercury
Sign Up to like & getrecommendations! Published in 2017 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2016.10.025
Abstract: Abstract Mercury is a toxic and corrosive element, and understanding its partitioning within ecosystems and industrial processes is of vital importance. The solubility of mercury in normal alkanes, aromatics, water and alcohols is predicted using… read more here.
Keywords: solubility mercury; group contribution; mercury; contribution method ... See more keywords
Application of the modified Group-Contribution Perturbed-Chain SAFT to branched alkanes, n-olefins and their mixtures
Sign Up to like & getrecommendations! Published in 2017 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2016.12.006
Abstract: Abstract A new empirical approach has been developed to estimate parameters of the modified Group Contribution Perturbed-Chain statistical associating fluid theory (mg-SAFT) for alkane and alkene isomers. A key advantage of this approach is that… read more here.
Keywords: chain; saft; group contribution; group ... See more keywords
Application of the modified group-contribution PC-SAFT to nitrile and their mixtures
Sign Up to like & getrecommendations! Published in 2017 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2017.07.017
Abstract: Abstract The modified group-contribution PC-SAFT (NguyenHuynh, Fluid Phase Equilibria 2016, 430, 33–46) is applied to simultaneously predict vapor-liquid and liquid-liquid equilibria of nitrile + alkane mixtures (from n-butane to n-hexadecane) using a single temperature-independent binary interaction parameters.… read more here.
Keywords: modified group; saft; group contribution; contribution saft ... See more keywords
Modeling of solid-liquid equilibrium using a modified group contribution based NRTL model
Sign Up to like & getrecommendations! Published in 2019 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2019.03.021
Abstract: Abstract Solid-liquid phase equilibria data for various systems were predicted using the modified group contribution NRTL equation (GC-NRTL). A priori a previous NRTL group interaction parameters matrix was completed by introducing new groups involved in… read more here.
Keywords: modified group; solid liquid; group contribution; nrtl model ... See more keywords
Estimation of the critical constants of organic compounds via a new group contribution method
Sign Up to like & getrecommendations! Published in 2019 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2019.04.022
Abstract: Abstract A new second order group contribution method for the estimation of critical constants of organic compounds is developed. The functional groups of Joback and Reid method are employed with some changes as first order… read more here.
Keywords: critical constants; group contribution; method; group ... See more keywords
Estimation and uncertainty analysis of standard enthalpy of formation in the liquid state by third-order-group-contribution method
Sign Up to like & getrecommendations! Published in 2020 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2020.112644
Abstract: Abstract In this paper, a new group contribution method for predicting the standard enthalpy of formation in the liquid phase ( Δ f H l i q ° ) of pure organic compounds is developed.… read more here.
Keywords: enthalpy formation; group contribution; standard enthalpy; uncertainty analysis ... See more keywords
Group contribution methods for estimating CO2 absorption capacities of imidazolium and ammonium-based polyionic liquids
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Cleaner Production"
DOI: 10.1016/j.jclepro.2018.08.127
Abstract: Abstract In this work, modeling of CO2 absorption in polyionic liquids has been studied utilizing radial basis function artificial neural network (RBFANN) and least square support vector machine (LSSVM) combined with group contribution (GC) method,… read more here.
Keywords: polyionic liquids; co2 absorption; absorption; group contribution ... See more keywords
Estimation of the Emission Characteristics of SVOCs from Household Articles Using Group Contribution Methods.
Sign Up to like & getrecommendations! Published in 2019 at "Environmental science & technology"
DOI: 10.1021/acs.est.9b06118
Abstract: The risk to humans from chemicals in consumer products is a function of both hazard and exposure. There is an ongoing effort to quantify chemical exposure due to household articles such as furniture and building… read more here.
Keywords: articles using; group contribution; contribution methods; household articles ... See more keywords
Computer-Aided Polymer Design: Integrating Group Contribution and Molecular Dynamics
Sign Up to like & getrecommendations! Published in 2019 at "Industrial & Engineering Chemistry Research"
DOI: 10.1021/acs.iecr.9b02769
Abstract: Polymers are widely used to manufacture many chemical products. Often, polymers are designed by trial-and-error, which is expensive and time-consuming. In this work, a new optimization-based computer-aided polymer design (CAPD) framework with a tailored algorithm… read more here.
Keywords: polymer design; molecular dynamics; group contribution; aided polymer ... See more keywords