{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,9,4]],"date-time":"2024-09-04T16:09:52Z","timestamp":1725466192480},"publisher-location":"Berlin\/Heidelberg","reference-count":20,"publisher":"Springer-Verlag","isbn-type":[{"type":"print","value":"3540283773"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"DOI":"10.1007\/3-540-29064-8_25","type":"book-chapter","created":{"date-parts":[[2006,3,2]],"date-time":"2006-03-02T23:31:04Z","timestamp":1141342264000},"page":"319-328","source":"Crossref","is-referenced-by-count":0,"title":["Molecular Modeling of Hydrogen Bonding Fluids"],"prefix":"10.1007","author":[{"given":"Thorsten","family":"Schnabel","sequence":"first","affiliation":[]},{"given":"Jadran","family":"Vrabec","sequence":"additional","affiliation":[]},{"given":"Hans","family":"Hasse","sequence":"additional","affiliation":[]}],"member":"297","reference":[{"key":"25_CR1","doi-asserted-by":"publisher","first-page":"3093","DOI":"10.1021\/jp003882x","volume":"105","author":"B. Chen","year":"2001","unstructured":"Chen, B., Potoff, J.J., Siepmann, J.I.: Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potential for phase equilibria. 5. United atom description of primary, secondary, and tertiary alcohols. J. Phys. Chem. B, 105, 3093\u20133104 (2001)","journal-title":"J. Phys. Chem. B"},{"key":"25_CR2","volume-title":"Molekulare Wassermodelle zur Vorhersage thermophysikalischer Stoffdaten","author":"Y. Derbali","year":"2005","unstructured":"Derbali, Y.: Molekulare Wassermodelle zur Vorhersage thermophysikalischer Stoffdaten. Diploma Thesis, University of Stuttgart, Stuttgart (2005)"},{"key":"25_CR3","unstructured":"Daubert, T.E., Danner, R.P.: Data Compilation Tables of Properties of Pure Compounds. AIChE (1984)"},{"key":"25_CR4","doi-asserted-by":"publisher","first-page":"1093","DOI":"10.1063\/1.476652","volume":"109","author":"J.R. Errington","year":"1998","unstructured":"Errington, J.R., Panagiotopoulos, A.Z.: Phase equilibria of the modified exponential-6 potential from Hamiltonian scaling grand canonical Monte Carlo. J. Chem. Phys., 109, 1093 (1998)","journal-title":"J. Chem. Phys."},{"key":"25_CR5","doi-asserted-by":"publisher","first-page":"345","DOI":"10.1021\/ja00392a018","volume":"103","author":"W.L. Jorgensen","year":"1981","unstructured":"Jorgensen, W.L.: Simulation of liquid ethanol including internal rotation. J. Am. Chem. Soc., 103, 345\u2013350 (1981)","journal-title":"J. Am. Chem. Soc."},{"key":"25_CR6","doi-asserted-by":"publisher","first-page":"926","DOI":"10.1063\/1.445869","volume":"79","author":"W.L. Jorgensen","year":"1983","unstructured":"Jorgensen, W.L., Chandrasekhar, J.D., Madura, R.W., et al.: Comparison of Simple Potential Functions for Simulating Liquid Water. J. Chem. Phys., 79, 926 (1983)","journal-title":"J. Chem. Phys."},{"key":"25_CR7","doi-asserted-by":"publisher","first-page":"1129","DOI":"10.1080\/002689799163073","volume":"97","author":"T. Krist\u00f3f","year":"1999","unstructured":"Krist\u00f3f, T., Vorholz, J., Liszi, J., Rumpf, B., Maurer, G.: A simple effective pair potential for the molecular simulation of the thermodynamic properties of ammonia. Mol. Phys., 97, 1129\u20131137 (1999)","journal-title":"Mol. Phys."},{"key":"25_CR8","doi-asserted-by":"publisher","first-page":"1319","DOI":"10.1080\/00268979200102111","volume":"76","author":"A. Lotfi","year":"1992","unstructured":"Lotfi, A., Vrabec, J., Fischer, J.: Vapour liquid equilibria of the Lennard-Jones fluid from the NpT plus test particle method. Mol. Phys., 76, 1319\u20131333 (1992)","journal-title":"Mol. Phys."},{"key":"25_CR9","doi-asserted-by":"publisher","first-page":"463","DOI":"10.1080\/00268979000100341","volume":"69","author":"D. M\u00f6ller","year":"1990","unstructured":"M\u00f6ller, D., Fischer, J.: Vapor liquid equilibrium of a pure fluid from test particle method in combination with NpT molecular dynamics simulations. Mol. Phys., 69, 463\u2013473 (1990)","journal-title":"Mol. Phys."},{"key":"25_CR10","doi-asserted-by":"publisher","first-page":"60","DOI":"10.1016\/S0009-2614(00)00085-3","volume":"319","author":"S. Murad","year":"2000","unstructured":"Murad, S., Gupta, S.: A simple molecular dynamics simulation for calculating Henry\u2019s constant and solubility of gases in liquids. Chem. Phys. Lett., 319, 60\u201364 (2000)","journal-title":"Chem. Phys. Lett."},{"key":"25_CR11","doi-asserted-by":"publisher","first-page":"3834","DOI":"10.1021\/jp963793d","volume":"101","author":"R.J. Sadus","year":"1997","unstructured":"Sadus, R.J.: Molecular simulation of Henry\u2019s constant at vapor-liquid and liquid-liquid phase boundaries. J. Phys. Chem. B, 101, 3834\u20133838 (1997)","journal-title":"J. Phys. Chem. B"},{"key":"25_CR12","volume-title":"Thermodynamics 2005","author":"T. Schnabel","year":"2005","unstructured":"Schnabel, T., Eckl, B., Vrabec, J., Hasse, H.: New Lennard-Jones Based Molecular Models of Hydrogen Bonding Fluids: Methanol, Ethanol, and Ammonia. Oral talk. Thermodynamics 2005, Sesimbra, Portugal (2005)"},{"key":"25_CR13","doi-asserted-by":"publisher","first-page":"1235","DOI":"10.1080\/00268978800101731","volume":"65","author":"K.S. Shing","year":"1988","unstructured":"Shing, K.S., Gubbins, K.E., Lucas, K.: Henry constants in nonideal fluid mixtures. Computer simulation and theory. Mol. Phys., 65, 1235\u20131252 (1988)","journal-title":"Mol. Phys."},{"key":"25_CR14","doi-asserted-by":"publisher","first-page":"2187","DOI":"10.1002\/aic.690490826","volume":"49","author":"J. Stoll","year":"2003","unstructured":"Stoll, J., Vrabec, J., Hasse, H.: Vapor-liquid equilibria of mixtures containing nitrogen, oxygen, carbon dioxide, and ethane. AIChE J., 49, 2187\u20132198 (2003)","journal-title":"AIChE J"},{"key":"25_CR15","doi-asserted-by":"crossref","unstructured":"Schnabel, T., Vrabec, J., Hasse, H.: Henry\u2019s Law Constants of Methane, Nitrogen, Oxygen and Carbon Dioxide in Ethanol from 273 to 498 K: Prediction from Molecular Simulation. Fluid Phase Equilib., submitted (2005)","DOI":"10.1016\/j.fluid.2005.04.016"},{"key":"25_CR16","doi-asserted-by":"publisher","first-page":"1347","DOI":"10.1002\/jcc.540141112","volume":"14","author":"M.W. Schmidt","year":"1993","unstructured":"Schmidt, M.W., Baldridge, M.W., Boatz, J.A., et al.: General atomic and molecular electronic structure system. J. Comput. Chem., 14, 1347\u20131363 (1993)","journal-title":"J. Comput. Chem."},{"key":"25_CR17","doi-asserted-by":"publisher","first-page":"5499","DOI":"10.1063\/1.481116","volume":"112","author":"P. Ungerer","year":"2000","unstructured":"Ungerer, P., Beauais, C., Delhommelle, J., et al.: Optimization of the anisotropic united atoms intermolecular potential for n-alkanes. J. Chem. Phys., 112, 5499\u20135510 (2000)","journal-title":"J. Chem. Phys."},{"key":"25_CR18","doi-asserted-by":"publisher","first-page":"431","DOI":"10.1016\/S0009-2614(02)00286-5","volume":"356","author":"J. Vrabec","year":"2002","unstructured":"Vrabec, J., Kettler, M., Hasse, H.: Chemical potential of quadrupolar two-centre Lennard-Jones fluids by gradual insertion. Chem. Phys. Lett., 356, 431\u2013436 (2002)","journal-title":"Chem. Phys. Lett."},{"key":"25_CR19","doi-asserted-by":"crossref","unstructured":"Vrabec, J., Stoll, J., Hasse, H.: Molecular models of unlike interactions in mixtures. Mol. Sim., in press (2005)","DOI":"10.1080\/08927020412331332776"},{"key":"25_CR20","doi-asserted-by":"publisher","first-page":"2808","DOI":"10.1063\/1.1734110","volume":"39","author":"B. Widom","year":"1963","unstructured":"Widom, B.: Some topics in the theory of fluids. J. Chem. Phys., 39, 2808\u20132812 (1963)","journal-title":"J. Chem. Phys."}],"container-title":["High Performance Computing in Science and Engineering\u2019 05"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/3-540-29064-8_25.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,4,27]],"date-time":"2021-04-27T21:40:26Z","timestamp":1619559626000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/3-540-29064-8_25"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[null]]},"ISBN":["3540283773"],"references-count":20,"URL":"https:\/\/doi.org\/10.1007\/3-540-29064-8_25","relation":{},"subject":[]}}