Transferable Potentials for Phase Equilibria. 6. United-Atom Description for Ethers, Glycols, Ketones, and Aldehydes

Stubbs, John M.; Potoff, Jeffrey J.; Siepmann, J. Ilja

doi:10.1021/jp049459w

Cited by 415 publications

(532 citation statements)

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“…One of these potential fields for hydrocarbons -TraPPE (Transferable Potentials for Phase Equilibria) -shows good agreement with experimental Vapor-Liquid Equilibrium (VLE) data in a broad range of temperatures [5][6][7]. Later on the TraPPE-parameters for alcohols, ethers, glycols, ketones, and aldehydes were determined [8,9]. Moreover, a version with explicit consideration of the hydrogen atoms was established [10].…”

Section: Introductionmentioning

confidence: 74%

Inhomogeneous Monte Carlo simulation of the vapor-liquid equilibrium of benzene between 300 K and 530 K

Janeček¹,

Krienke²,

Schmeer³

2007

Condens. Matter Phys.

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The inhomogeneous Monte Carlo technique is used in studying the vapor-liquid interface of benzene in a broad range of temperatures using the TraPPE potential field. The obtained values of the VLE parameters are in good agreement with the experimental values as well as with the results from GEMC simulations. In contrast to the GEMC, within one simulation box the inhomogeneous MC technique also yields information on the structural properties of the interphase between the two phases. The values of the vaporization enthalpy and the vapor pressure very well satisfy the Clausius-Clapeyron equation.

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Section: Introductionmentioning

confidence: 74%

Inhomogeneous Monte Carlo simulation of the vapor-liquid equilibrium of benzene between 300 K and 530 K

Janeček¹,

Krienke²,

Schmeer³

2007

Condens. Matter Phys.

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“…The Transferable Potentials for Phase Equilibria (TraPPE) force field is parameterised to describe phase equilibrium and structural properties of a wide range of compounds. Its United Atom version (TraPPE-UA) [44,45] is used to model ethanol, ethylene glycol and propylene glycol. While the first two molecules have been tested by the original authors, there is no evidence of previous work carried out with propylene glycol.…”

Section: Particularities Of the Molecular Modelsmentioning

confidence: 99%

Molecular dynamics simulations for the prediction of the dielectric spectra of alcohols, glycols and monoethanolamine

Cardona

Fartaria

Sweatman

et al. 2015

Molecular Simulation

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This version is available at https://strathprints.strath.ac.uk/54062/ Strathprints is designed to allow users to access the research output of the University of Strathclyde. Unless otherwise explicitly stated on the manuscript, Copyright © and Moral Rights for the papers on this site are retained by the individual authors and/or other copyright owners. Please check the manuscript for details of any other licences that may have been applied. You may not engage in further distribution of the material for any profitmaking activities or any commercial gain. You may freely distribute both the url (https://strathprints.strath.ac.uk/) and the content of this paper for research or private study, educational, or not-for-profit purposes without prior permission or charge.Any correspondence concerning this service should be sent to the The response of molecular systems to electromagnetic radiation in the microwave region (0.3-300 GHz) has been principally studied experimentally, using broadband dielectric spectroscopy. However, relaxation times corresponding to reorganisation of molecular dipoles due to their interaction with electromagnetic radiation at microwave frequencies are within the scope of modern molecular simulations. In this work, fluctuations of the total dipole moment of a molecular system, obtained through molecular dynamics simulations, are used to determine the dielectric spectra of water, a series of alcohols and glycols, and monoethanolamine. Although the force fields employed in this study have principally been developed to describe thermodynamic properties, most them give fairly good predictions of this dynamical property for these systems. However, the inaccuracy of some models and the long simulation times required for the accurate estimation of the static dielectric constant can sometimes be problematic. We show that the use of the experimental value for the static dielectric constant in the calculations, instead of the one predicted by the different models, yields satisfactory results for the dielectric spectra, and hence the heat absorbed from microwaves, avoiding the need for extraordinarily long simulations or re-calibration of molecular models.

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“…The Transferable Potentials for Phase Equilibria forcefield (TraPPE) parameterization of this model by the group of Siepmann [9][10][11][12][13] has been used, as well as the Anisotropic United Atoms (AUA) description [14,15] with optimized parameters for hydrocarbons and functionalized compounds [16][17][18][19][20][21][22][23][24]. Both AUA and UA models use constant bond lengths.…”

Section: Forcefieldsmentioning

confidence: 99%

Molecular Simulation of Adsorption in Microporous Materials

Yiannourakou

Ungerer

LeBlanc

et al. 2013

Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles

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Re´sume´-Mode´lisation mole´culaire de l'adsorption dans les solides microporeux -L'existence de logiciels industriels, la baisse du couˆt du calcul et la disponibilite´de champs de force e´prouve´s rendent la simulation mole´culaire de plus en plus attrayante pour les applications du domaine du ge´nie chimique. Nous pre´sentons ici plusieurs applications des techniques de simulation de Monte-Carlo, applique´es a`l'adsorption de fluides dans des solides microporeux (pores < 2 nm) comme les ze´olithes et des structures microporeuses a`base de carbone. L'adsorption a e´teḿ ode´lise´e par simulation dans l'ensemble Grand Canonique graˆce au logiciel MedeA Ò -GIBBS, en utilisant des grilles tridimensionnelles de valeurs pre´-calcule´es de l'e´nergie pour optimiser le temps calcul. MedeA Ò -GIBBS a aussi e´te´utilise´pour obtenir les potentiels chimiques ou les fugacite´s dans les phases fluides libres au moyen de l'ensemble Canonique (NVT) ou de l'ensemble isotherme-isobare (NPT). Les re´sultats de simulation ont e´te´compare´s avec des donne´es expe´rimentales d'isothermes d'adsorption de corps purs (gaz hydrocarbures, eau, aromatiques, e´thanethiol) dans plusieurs ze´olithes et a`plusieurs tempe´ratures. La coadsorption de me´langes (me´thane-e´thane, n-hexane-benze`ne) dans les ze´olithes a aussi e´te´e´tudie´e. Par exemple, l'inversion de se´lectivite´n-hexane/benze`ne entre la silicalite et les Na-faujasites est bien pre´dite avec des champs de force publie´s, et permettent de comprendre les me´canismes sousjacents. De meˆme, les isothermes d'adsorption des hydrocarbures le´gers et d'un mercaptan (e´thyl-thiol) sont bien de´crite. En ce qui concerne les adsorbants organiques (ke´roge`ne et charbons matures), des mode`les mole´culaires moyens ont e´te´construits en rendant compte des principaux traits connus de la structure chimique de ces mate´riaux. Par une simple relaxation ab ase de dynamique mole´culaire, nous avons pu obtenir des densite´s moyennes en bon accord avec les donne´es expe´rimentales disponibles, ce qui est tre`s encourageant. Nous avons aussi de´termine´les courbes isothermes d'exce`s d'adsorption en bon accord qualitatif avec celles re´cemment mesure´es sur des e´chantillons de charbon ou d'argiles en l'absence d'eau. Bien que pre´liminaires, ces re´sultats illustrent la puissance et la ge´ne´ralite´de la mode´lisation mole´culaire en vue de la compre´hension de syste`mes complexes dans des conditions ou`l'expe´rimentation est difficile.Abstract -Molecular Simulation of Adsorption in Microporous Materials -The development of industrial software, the decreasing cost of computing time, and the availability of well-tested Oil & Gas Science and Technology -Rev. IFP Energies nouvelles, Vol. 68 (2013), No. 6, pp. 977-994 Copyright Ó 2013, IFP Energies nouvelles DOI: 10.2516 forcefields make molecular simulation increasingly attractive for chemical engineers. We present here several applications of Monte-Carlo simulation techniques, applied to the adsorption of fluids in microporous solids such as...

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Transferable Potentials for Phase Equilibria. 6. United-Atom Description for Ethers, Glycols, Ketones, and Aldehydes

Cited by 415 publications

References 53 publications

Inhomogeneous Monte Carlo simulation of the vapor-liquid equilibrium of benzene between 300 K and 530 K

Inhomogeneous Monte Carlo simulation of the vapor-liquid equilibrium of benzene between 300 K and 530 K

Molecular dynamics simulations for the prediction of the dielectric spectra of alcohols, glycols and monoethanolamine

Molecular Simulation of Adsorption in Microporous Materials

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