Chemical Engineering Science

Chemical Engineering Science, Vol.121 Entire volume, number list

ISSN: 0009-2509 (Print)

In this Issue (31 articles)

1 - 2	2013 Danckwerts special issue on molecular modelling in chemical engineering Biggs MJ, Theodorou D
3 - 9	Assembly engineering: Materials design for the 21st century (2013 PV Danckwerts lecture) Glotzer SC
10 - 15	Atomic-scale aspects of oriented attachment Fichthorn KA
16 - 22	Substrate directed self-assembly of anisotropic nanoparticles Patra TK, Katiyar P, Singh JK
23 - 31	Interaction forces between carbon nanospheres: A molecular dynamics simulation study Sun WF, Zeng QH, Yu AB
32 - 50	Atomistic Monte Carlo and molecular dynamics simulation of the bulk phase self-assembly of semifluorinated alkanes Tsourtou FD, Alexiadis O, Mavrantzas VG, Kolonias V, Housos E
51 - 59	Insight into the nucleation of urea crystals from the melt Gibertihi F, Salvalaglio M, Mazzotti M, Parrinello M
60 - 76	Prediction of the crystal structures of axitinib, a polymorphic pharmaceutical molecule Vasileiadis M, Pantelides CC, Adjiman CS
77 - 86	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 study Fang CM, Lu XQ, Buijs W, Fan ZC, Guner FEG, van Huis MA, Witkamp GJ, Vlugt TJH
87 - 99	Fundamental equation of state for ethylene oxide based on a hybrid dataset Thol M, Rutkai G, Koster A, Kortmann M, Span R, Vrabec J
100 - 109	Molecular mechanics and equation of state modeling of compressible polyolefin solutions: Impact of pressure and cut-off radius of intermolecular potentials Shahamat M, Rey AD
110 - 117	Molecular modelling and simulation of the surface tension of real quadrupolar fluids Werth S, Stobener K, Klein P, Kufer KH, Horsch M, Hasse H
118 - 132	Monte Carlo simulations of densely-packed athermal polymers in the bulk and under confinement Foteinopoulou K, Karayiannis NC, Laso M
133 - 156	Perspectives on molecular simulation of clathrate hydrates: Progress, prospects and challenges English NJ, MacElroy JMD
157 - 168	Screening of ionic liquids for CO2 capture using the COSMO-SAC model Lee BS, Lin ST
169 - 179	Hydrogen-bonding interactions between a pyridinium-based ionic liquid [C4Py][SCN] and dimethyl sulfoxide He HY, Chen H, Zheng YZ, Zhang SJ, Yu ZW
180 - 189	Cellulose dissolution and regeneration in ionic liquids: A computational perspective Gupta KM, Jiang JW
190 - 199	Building large microkinetic models with first-principles' accuracy at reduced computational cost Sutton JE, Vlachos DG
200 - 216	Engineering molecular dynamics simulation in chemical engineering Xu J, Li XX, Hou CF, Wang LM, Zhou GZ, Ge W, Li JH
217 - 235	Multiscale molecular modeling can be an effective tool to aid the development of biomass conversion technology: A perspective Mushrif SH, Vasudevan V, Krishnamurthy CB, Venkatesh B
236 - 244	System size effects on calculation of the viscosity of extended molecules Bernardi S, Brookes SJ, Searles DJ
245 - 257	Brownian dynamics simulations of planar mixed flows of polymer solutions at finite concentrations Jain A, Sasmal C, Hartkamp R, Todd BD, Prakash JR
258 - 267	Effect of free volume redistribution on the diffusivity of water and benzene in poly(vinyl alcohol) Noorjahan A, Choi P
268 - 278	Adsorption of CH4 and CH4/CO2 mixtures in carbon nanotubes and disordered carbons: A molecular simulation study Liu L, Nicholson D, Bhatia SK
279 - 291	Effect of functional groups on separating carbon dioxide from CO2/N-2 gas mixtures using edge functionalized graphene nanoribbons Dasgupta T, Punnathanam SN, Ayappa KG
292 - 299	Propane simulated in silica pores: Adsorption isotherms, molecular structure, and mobility Le T, Striolo A, Cole DR
300 - 312	Molecular dynamics as a tool to study heterogeneity in zeolites - Effect of Na+ cations on diffusion of CO2 and N-2 in Na-ZSM-5 Newsome D, Coppens MO
313 - 321	A molecular simulation study of adsorption and desorption in closed end slit pores: Is there a hysteresis loop? Fan CY, Zeng YH, Do DD, Nicholson D
322 - 330	Computational structure characterization tools for the era of material informatics Sarkisov L, Kim J
331 - 339	Ribonuclease A adsorption onto charged self-assembled monolayers: A multiscale simulation study Liu J, Yu GB, Zhou J
340 - 350	Predicting recombinant protein expression experiments using molecular dynamics simulation Schaller A, Connors NK, Oelmeier SA, Hubbuch J, Middelberg APJ