Publications
10 results found
Jackson G, Perdomo Hurtado FA, Khalit SH, et al., 2021, Description of the thermodynamics and fluid-phase behaviour of aqueous solutions of linear, branched, and cyclic amines, AIChE Journal, Vol: 67, Pages: 1-19, ISSN: 0001-1541
The SAFT‐ɣ Mie group‐contribution equation of state is used to represent the fluid‐phase behaviour of aqueous solutions of a variety of linear, branched, and cyclic amines. New group interactions are developed in order to model the mixtures of interest, including the like and unlike interactions between alkyl primary, secondary, and tertiary amine groups (NH2, NH, N), cyclic secondary and tertiary amine groups (cNH, cN), and cyclohexylamine groups (cCHNH, cCHN) with water (H2O). The group‐interaction parameters are estimated from appropriate experimental thermodynamic data for pure amines and selected mixtures. By taking advantage of the group‐contribution nature of the method, one can describe the fluid‐phase behaviour of mixtures of molecules comprising those groups over broad ranges of temperature, pressure, and composition. A number of aqueous solutions of amines are studied including linear, branched aliphatic, and cyclic amines. Liquid‐liquid equilibria (LLE) bounded by lower critical solution temperatures (LCSTs) have been reported experimentally and are reproduced here with SAFT‐ɣ Mie approach. The main feature of the approach is the ability not only to represent accurately the experimental data employed in the parameter estimation, but also to predict the vapour‐liquid, liquid‐liquid, and vapor‐liquid‐liquid equilibria, and LCSTs with the same set of parameters. Pure compound and binary phase diagrams of diverse types of amines and their aqueous solutions are assessed in order to demonstrate the main features of the thermodynamic and fluid‐phase behaviour.
Kohns M, Lazarou G, Forte E, et al., 2020, Predictive models for the phase behaviour and solution properties of weak electrolytes: nitric, sulfuric and carbonic acid, Physical Chemistry Chemical Physics, Vol: 22, Pages: 15248-15269, ISSN: 1463-9076
The distribution of ionic species in electrolyte systems is important in many fields of science and engineering, ranging from the study of degradation mechanisms to the design of systems for electrochemical energy storage. Often, other phenomena closely related to the ionic speciation, such as ion pairing, clustering and hydrogen bonding, which are difficult to investigate experimentally, are also of interest. Here, we develop an accurate molecular approach, accounting for reactions as well as association and ion pairing, to deliver a predictive framework that helps validate experiment and guides future modelling of speciation phenomena of weak electrolytes. We extend the SAFT-VRE Mie equation of state [D. K. Eriksen et al., Mol. Phys., 2016, 114, 2724–2749] to study aqueous solutions of nitric, sulphuric and carbonic acid, considering complete and partially dissociated models. In order to incorporate the dissociation equilibria, correlations to experimental data for the relevant thermodynamic equilibrium constants of the dissociation reactions are taken from the literature and are imposed as a boundary condition in the calculations. The models for water, the hydronium ion, and carbon dioxide are treated as transferable and are taken from our previous work. Here we present new molecular models for nitric acid, and the nitrate, bisulfate, sulfate, and bicarbonate anions. The resulting framework is used to predict a range of phase behaviour and solution properties of the aqueous acids over wide ranges of concentration and temperature, including the degree of dissociation, as well as the activity coefficients of the ionic species, and the activity of water and osmotic coefficient, density, and vapour pressure of the solutions. The SAFT-VRE Mie models obtained in this manner provide a means of elucidating the mechanisms of association and ion pairing in the systems studied, complementing the experimental observations reported in the literature.
Perdomo-Hurtado L, Rincón Tabares JS, Correa DM, et al., 2017, Castor oil preheater selection based on entropy generation and exergy effectiveness criteria, Energy, Vol: 120, Pages: 805-815, ISSN: 0360-5442
Perdomo-Hurtado FA, Vázquez-Medina R, 2016, Transient Predictive Model for Dynamic Analysis, Kinetic Study, and Reactor Design of Triglycerides Transesterification to Biodiesel, International Journal of Chemical Reactor Engineering, Vol: 14, ISSN: 2194-5748
<jats:title>Abstract</jats:title><jats:p>This paper proposes a predictive mechanistic model to describe the classical pseudo-homogeneous second order kinetic law; the objective of the model is to study the transesterification process of any triglycerides feed stock into the synthetized biodiesel in a batch reactor, which contains a jacket heat exchanger system and a stirrer. The developed model consists of a set of ordinary differential equations which represent the mass and the energy balance for each chemical component in the reactor, accomplished by the temperature’s dynamics in the heat exchanger system, as well as, a reaction kinetic scheme, where the apparent rate and activation energies follow the Arrhenius equation (</jats:p>
Perdomo FA, Millán BM, Aragón JL, 2014, Predicting the physical–chemical properties of biodiesel fuels assessing the molecular structure with the SAFT−γ group contribution approach, Energy, Vol: 72, Pages: 274-290, ISSN: 0360-5442
Perdomo FA, Perdomo L, Millán BM, et al., 2014, Design and improvement of biodiesel fuels blends by optimization of their molecular structures and compositions, Chemical Engineering Research and Design, Vol: 92, Pages: 1482-1494, ISSN: 0263-8762
Perdomo FA, Millán-Malo BM, Mendoza-Díaz G, et al., 2013, Predicting reactive equilibria of biodiesel's fatty-acid-methyl-esters compounds, Journal of Molecular Liquids, Vol: 185, Pages: 8-12, ISSN: 0167-7322
Perdomo FA, Acosta-Osorio AA, Herrera G, et al., 2013, Physicochemical characterization of seven Mexican Ricinus communis L. seeds & oil contents, Biomass and Bioenergy, Vol: 48, Pages: 17-24, ISSN: 0961-9534
Perdomo FA, Gil-Villegas A, 2011, Predicting thermophysical properties of biodiesel fuel blends using the SAFT-VR approach, Fluid Phase Equilibria, Vol: 306, Pages: 124-128, ISSN: 0378-3812
Perdomo FA, Gil-Villegas A, 2010, Molecular thermodynamics of biodiesel fuel compounds, Fluid Phase Equilibria, Vol: 293, Pages: 182-189, ISSN: 0378-3812
This data is extracted from the Web of Science and reproduced under a licence from Thomson Reuters. You may not copy or re-distribute this data in whole or in part without the written consent of the Science business of Thomson Reuters.