A molecular simulation study of aqueous solutions of amines and alkanolamines: mixture properties and structural analysis (English)
- New search for: Orozco, Gustavo A.
- New search for: Lachet, Véronique
- New search for: Mackie, Allan D.
- New search for: Orozco, Gustavo A.
- New search for: Lachet, Véronique
- New search for: Mackie, Allan D.
In:
Molecular Simulation
;
40
, 1-3
;
123-133
;
2014
- Article (Journal) / Electronic Resource
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Title:A molecular simulation study of aqueous solutions of amines and alkanolamines: mixture properties and structural analysis
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Contributors:
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Published in:Molecular Simulation ; 40, 1-3 ; 123-133
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Publisher:
- New search for: Taylor & Francis
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Publication date:2014-01-02
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Size:11 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 40, Issue 1-3
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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A festschrift for Professor A. H. FuchsDelhommelle, Jerome et al. | 2014
- 3
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ForewordFuchs, Alain H. et al. | 2014
- 6
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Molecular simulation of zeolite flexibilityJeffroy, Marie / Nieto-Draghi, Carlos / Boutin, Anne et al. | 2014
- 16
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Adsorption in complex porous networks with geometrical and chemical heterogeneityDoan, Quang-Tri / Lefèvre, Grégory / Hurisse, Olivier / Coudert, François-Xavier et al. | 2014
- 25
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Exploring the interplay between ligand and topology in zeolitic imidazolate frameworks with computational chemistryMellot-Draznieks, Caroline / Kerkeni, Boutheïna et al. | 2014
- 33
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Multiple adsorption of CO on Na-exchanged Y faujasite: a DFT investigationNour, Zalfa / Berthomieu, Dorothée et al. | 2014
- 45
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Effect of temperature on adsorption of mixtures in porous materialsFalk, Kerstyn I. / Coasne, Benoit A. / Pellenq, Roland J.-M. et al. | 2014
- 52
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Adsorption and desorption surface dynamics of gaseous adsorbate on silicate-1 by molecular dynamics simulationSimon, Jean-Marc / Bellat, Jean-Pierre / Salazar, J. Marcos et al. | 2014
- 58
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Towards optimal packing and diffusion of fullerene molecules in the Pc-PBBA covalent organic frameworkKoo, Brian T. / Clancy, Paulette et al. | 2014
- 71
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Adsorption of hydrogen in covalent organic frameworks using expanded Wang–Landau simulationsKoenig, A.R.V. / Desgranges, C. / Delhommelle, J. et al. | 2014
- 80
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Dimensionality reduction of free energy profiles of benzene in silicalite-1: calculation of diffusion coefficients using transition state theoryKolokathis, Panagiotis D. / Pantatosaki, Evangelia / Gatsiou, Christina-Anna / Jobic, Hervé / Papadopoulos, George K. / Theodorou, Doros N. et al. | 2014
- 101
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An online parameter and property database for the TraPPE force fieldEggimann, Becky L. / Sunnarborg, Amara J. / Stern, Hudson D. / Bliss, Andrew P. / Siepmann, J. Ilja et al. | 2014
- 106
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Calculation of the surface tension of planar interfaces by molecular simulations: from Lennard-Jones fluids to binary mixturesMalfreyt, Patrice et al. | 2014
- 115
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Sensitivity of the aggregation behaviour of asphaltenes to molecular weight and structure using molecular dynamicsUngerer, Philippe / Rigby, David / Leblanc, Benoit / Yiannourakou, Marianna et al. | 2014
- 123
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A molecular simulation study of aqueous solutions of amines and alkanolamines: mixture properties and structural analysisOrozco, Gustavo A. / Lachet, Véronique / Mackie, Allan D. et al. | 2014
- 134
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Molecular phenomena in colloidal nanostructure synthesisFichthorn, Kristen A. et al. | 2014
- 141
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Multiscale modelling of material failure using particlesTravis, Karl P. / Hiddleston, Tom et al. | 2014
- 154
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Correlated ab initio molecular dynamics simulations of the acetone–carbon dioxide complex: implications for solubility in supercritical CO2Muñoz-Losa, Aurora / Martins-Costa, Marilia T.C. / Ingrosso, Francesca / Ruiz-López, Manuel F. et al. | 2014
- 160
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Carbon–ceramic (AlN) interfaces from liquid quench ab initio molecular dynamics simulationsMartin, Nicolas / Pailler, René / Leyssale, Jean-Marc et al. | 2014
- 169
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Simulations of UV–visible spectra for analytical applications: phenothiazines as a case studyBrémond, Éric / Ciofini, Ilaria / Labat, Frédéric / Ricci, Gino / Adamo, Carlo et al. | 2014
- 176
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Modelling infrared action spectra of protonated water clustersMarciante, M. / Calvo, F. et al. | 2014
- 185
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Using the unusual weak N…CO bond as a solvation probeKozlowski, David / Pilmé, Julien / Fleurat-Lessard, Paul et al. | 2014
- 196
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Gas phase infrared spectra via the phase integration quasi-classical methodBeutier, J. / Monteferrante, M. / Bonella, S. / Vuilleumier, R. / Ciccotti, G. et al. | 2014
- 208
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On the relationship between dissipation and the rate of spontaneous entropy production from linear irreversible thermodynamicsWilliams, Stephen R. / Searles, Debra J. / Evans, Denis J. et al. | 2014
- 218
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Achieving ergodic sampling using replica-exchange free-energy calculationsComer, Jeffrey / Roux, Benoît / Chipot, Christophe et al. | 2014
- 229
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Motions and mechanics: investigating conformational transitions in multi-domain proteins with coarse-grain simulationsSacquin-Mora, Sophie et al. | 2014
- 237
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Coarse graining the dynamics of nano-confined solutes: the case of ions in claysCarof, Antoine / Marry, Virginie / Salanne, Mathieu / Hansen, Jean-Pierre / Turq, Pierre / Rotenberg, Benjamin et al. | 2014
- 245
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Anomalous lateral diffusion in lipid bilayers observed by molecular dynamics simulations with atomistic and coarse-grained force fieldsStachura, Sławomir / Kneller, Gerald R. et al. | 2014
- 251
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Stokes–Einstein violation and fragility in calcium aluminosilicate glass formers: a molecular dynamics studyBouhadja, M. / Jakse, N. / Pasturel, A. et al. | 2014