Molecular mechanics and equation of state modeling of compressible polyolefin solutions: Impact of pressure and cut-off radius of intermolecular potentials (English)
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In:
Chemical engineering science
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121
; 100-109
;
2015
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ISSN:
- Article (Journal) / Print
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Title:Molecular mechanics and equation of state modeling of compressible polyolefin solutions: Impact of pressure and cut-off radius of intermolecular potentials
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Contributors:Shahamat, Moeed ( author ) / Rey, Alejandro D
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Published in:Chemical engineering science ; 121 ; 100-109
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Publisher:
- New search for: Elsevier
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Place of publication:Amsterdam
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Publication date:2015
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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:Print
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Language:English
- New search for: 58.14 / 58.14
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Source:
Table of contents – Volume 121
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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2013 Danckwerts special issue on molecular modelling in chemical engineeringBiggs, Mark J. / Theodorou, Doros et al. | 2014
- 3
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Assembly engineering: Materials design for the 21st century (2013 P.V. Danckwerts lecture)Glotzer, Sharon C. et al. | 2014
- 10
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Atomic-scale aspects of oriented attachmentFichthorn, Kristen A. et al. | 2014
- 16
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Substrate directed self-assembly of anisotropic nanoparticlesPatra, Tarak K / Katiyar, Parul / Singh, Jayant K et al. | 2014
- 23
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Interaction forces between carbon nanospheres: A molecular dynamics simulation studySun, Weifu / Zeng, Qinghua / Yu, Aibing et al. | 2014
- 32
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Atomistic Monte Carlo and molecular dynamics simulation of the bulk phase self-assembly of semifluorinated alkanesTsourtou, Flora D. / Alexiadis, Orestis / Mavrantzas, Vlasis G. / Kolonias, Vasileios / Housos, Efthymios et al. | 2014
- 51
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Insight into the nucleation of urea crystals from the meltGiberti, Federico / Salvalaglio, Matteo / Mazzotti, Marco / Parrinello, Michele et al. | 2014
- 60
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Prediction of the crystal structures of axitinib, a polymorphic pharmaceutical moleculeVasileiadis, Manolis / Pantelides, Constantinos C. / Adjiman, Claire S. et al. | 2014
- 77
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Crystal structure, stability, and electronic properties of hydrated metal sulfates MSO4(H2O)n (M=Ni, Mg; n=6, 7) and their mixed phases: A first principles studyFang, Changming / Lu, Xiaoqian / Buijs, Wim / Fan, Zhaochuan / Genceli Güner, Fatma Elif / van Huis, Marijn A. / Witkamp, Geert-Jan / Vlugt, Thijs J.H. et al. | 2014
- 87
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Fundamental equation of state for ethylene oxide based on a hybrid datasetThol, Monika / Rutkai, Gábor / Köster, Andreas / Kortmann, Mirco / Span, Roland / Vrabec, Jadran et al. | 2014
- 100
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Molecular mechanics and equation of state modeling of compressible polyolefin solutions: Impact of pressure and cut-off radius of intermolecular potentialsShahamat, Moeed / Rey, Alejandro D. et al. | 2014
- 110
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Molecular modelling and simulation of the surface tension of real quadrupolar fluidsWerth, Stephan / Stöbener, Katrin / Klein, Peter / Küfer, Karl-Heinz / Horsch, Martin / Hasse, Hans et al. | 2014
- 118
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Monte Carlo simulations of densely-packed athermal polymers in the bulk and under confinementFoteinopoulou, Katerina / Karayiannis, Nikos Ch. / Laso, Manuel et al. | 2014
- 133
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Perspectives on molecular simulation of clathrate hydrates: Progress, prospects and challengesEnglish, Niall J. / MacElroy, J.M.D. et al. | 2014
- 157
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Screening of ionic liquids for CO2 capture using the COSMO-SAC modelLee, Bong-Seop / Lin, Shiang-Tai et al. | 2014
- 169
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Hydrogen-bonding interactions between a pyridinium-based ionic liquid [C4Py][SCN] and dimethyl sulfoxideHe, Hongyan / Chen, Hui / Zheng, Yanzhen / Zhang, Suojiang / Yu, Zhiwu et al. | 2014
- 180
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Cellulose dissolution and regeneration in ionic liquids: A computational perspectiveGupta, Krishna M. / Jiang, Jianwen et al. | 2014
- 190
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Building large microkinetic models with first-principles׳ accuracy at reduced computational costSutton, Jonathan E. / Vlachos, Dionisios G. et al. | 2014
- 200
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Engineering molecular dynamics simulation in chemical engineeringXu, Ji / Li, Xiaoxia / Hou, Chaofeng / Wang, Limin / Zhou, Guangzheng / Ge, Wei / Li, Jinghai et al. | 2014
- 217
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Multiscale molecular modeling can be an effective tool to aid the development of biomass conversion technology: A perspectiveMushrif, Samir H. / Vasudevan, Vallabh / Krishnamurthy, Chethana B. / Venkatesh, Boddu et al. | 2014
- 236
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System size effects on calculation of the viscosity of extended moleculesBernardi, Stefano / Brookes, Sarah J. / Searles, Debra J. et al. | 2014
- 245
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Brownian dynamics simulations of planar mixed flows of polymer solutions at finite concentrationsJain, Aashish / Sasmal, Chandi / Hartkamp, Remco / Todd, B.D. / Prakash, J. Ravi et al. | 2014
- 258
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Effect of free volume redistribution on the diffusivity of water and benzene in poly(vinyl alcohol)Noorjahan, A. / Choi, P. et al. | 2014
- 268
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Adsorption of CH4 and CH4/CO2 mixtures in carbon nanotubes and disordered carbons: A molecular simulation studyLiu, Lang / Nicholson, David / Bhatia, Suresh K. et al. | 2014
- 279
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Effect of functional groups on separating carbon dioxide from CO2/N2 gas mixtures using edge functionalized graphene nanoribbonsDasgupta, Tonnishtha / Punnathanam, Sudeep N. / Ayappa, K.G. et al. | 2014
- 292
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Propane simulated in silica pores: Adsorption isotherms, molecular structure, and mobilityLe, Thu / Striolo, Alberto / Cole, David R. et al. | 2014
- 300
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Molecular dynamics as a tool to study heterogeneity in zeolites – Effect of Na+ cations on diffusion of CO2 and N2 in Na-ZSM-5Newsome, David / Coppens, Marc-Olivier et al. | 2014
- 313
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A molecular simulation study of adsorption and desorption in closed end slit pores: Is there a hysteresis loop?Fan, Chunyan / Zeng, Yonghong / Do, D.D. / Nicholson, D. et al. | 2014
- 322
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Computational structure characterization tools for the era of material informaticsSarkisov, Lev / Kim, Jihan et al. | 2014
- 331
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Ribonuclease A adsorption onto charged self-assembled monolayers: A multiscale simulation studyLiu, Jie / Yu, Gaobo / Zhou, Jian et al. | 2014
- 340
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Predicting recombinant protein expression experiments using molecular dynamics simulationSchaller, Andrea / Connors, Natalie K. / Oelmeier, Stefan A. / Hubbuch, Jürgen / Middelberg, Anton P.J. et al. | 2014
- IFC
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IFC| 2014
- iii
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Table of Contents| 2014