LIST OF CONTENTS

SPECIAL ISSUE
2013 DANCKWERTS SPECIAL ISSUE
ON MOLECULAR MODELLING IN CHEMICAL ENGINEERING
M.J. Biggs and D. Theodorou

2013 Danckwerts special issue on molecular modelling in chemical

engineering

S.C. Glotzer

Assembly engineering: Materials design for the 21st century (2013

P.V. Danckwerts lecture)

K.A. Fichthorn

Atomic-scale aspects of oriented attachment

T.K. Patra, P. Katiyar and J.K. Singh

15

Substrate directed self-assembly of anisotropic nanoparticles

W. Sun, Q. Zeng and A. Yu

22

Interaction forces between carbon nanospheres: A molecular dynamics

simulation study

F.D. Tsourtou, O. Alexiadis, V.G. Mavrantzas,

V. Kolonias and E. Housos

31

Atomistic Monte Carlo and molecular dynamics simulation of the

bulk phase self-assembly of semiuorinated alkanes

F. Giberti, M. Salvalaglio, M. Mazzotti

and M. Parrinello

50

Insight into the nucleation of urea crystals from the melt

M. Vasileiadis, C.C. Pantelides

and C.S. Adjiman

59

Prediction of the crystal structures of axitinib, a polymorphic

pharmaceutical molecule

C. Fang, X. Lu, W. Buijs, Z. Fan,

F.E. Genceli Gner, M.A. van Huis,
G.-J. Witkamp and T.J.H. Vlugt

76

Crystal structure, stability, and electronic properties of hydrated

metal sulfates MSO4(H2O)n (M=Ni, Mg; n=6, 7) and their mixed
phases: A rst principles study

M. Thol, G. Rutkai, A. Kster, M. Kortmann,

R. Span and J. Vrabec

86

Fundamental equation of state for ethylene oxide based on a hybrid

dataset

M. Shahamat and A.D. Rey

99

Molecular mechanics and equation of state modeling of compressible

polyolen solutions: Impact of pressure and cut-off radius of
intermolecular potentials

S. Werth, K. Stbener, P. Klein, K.-H. Kfer,

M. Horsch and H. Hasse

109

Molecular modelling and simulation of the surface tension of real

quadrupolar uids

K. Foteinopoulou, N.Ch. Karayiannis

and M. Laso

117

Monte Carlo simulations of densely-packed athermal polymers in

the bulk and under connement

N.J. English and J.M.D. MacElroy

132

Perspectives on molecular simulation of clathrate hydrates: Progress,

prospects and challenges

B.-S. Lee and S.-T. Lin

156

Screening of ionic liquids for CO2 capture using the COSMO-SAC

model

H. He, H. Chen, Y. Zheng, S. Zhang and Z. Yu

168

Hydrogen-bonding interactions between a pyridinium-based ionic

liquid [C4Py][SCN] and dimethyl sulfoxide

K.M. Gupta and J. Jiang

179

Cellulose dissolution and regeneration in ionic liquids: A computational perspective

J.E. Sutton and D.G. Vlachos

189

Building large microkinetic models with rst-principles accuracy at

reduced computational cost

iii

J. Xu, X. Li, C. Hou, L. Wang, G. Zhou, W. Ge

and J. Li

199

Engineering molecular dynamics simulation in chemical engineering

S.H. Mushrif, V. Vasudevan,

C.B. Krishnamurthy and B. Venkatesh

216

Multiscale molecular modeling can be an effective tool to aid the

development of biomass conversion technology: A perspective

S. Bernardi, S.J. Brookes and D.J. Searles

235

System size effects on calculation of the viscosity of extended

molecules

A. Jain, C. Sasmal, R. Hartkamp, B.D. Todd

and J.R. Prakash

244

Brownian dynamics simulations of planar mixed ows of polymer

solutions at nite concentrations

A. Noorjahan and P. Choi

257

Effect of free volume redistribution on the diffusivity of water and

benzene in poly(vinyl alcohol)

L. Liu, D. Nicholson and S.K. Bhatia

267

Adsorption of CH4 and CH4/CO2 mixtures in carbon nanotubes and

disordered carbons: A molecular simulation study

T. Dasgupta, S.N. Punnathanam

and K.G. Ayappa

278

Effect of functional groups on separating carbon dioxide from

CO2/N2 gas mixtures using edge functionalized graphene
nanoribbons

T. Le, A. Striolo and D.R. Cole

291

Propane simulated in silica pores: Adsorption isotherms, molecular

structure, and mobility

D. Newsome and M.-O. Coppens

299

Molecular dynamics as a tool to study heterogeneity in zeolites

Effect of Na+ cations on diffusion of CO2 and N2 in Na-ZSM-5

C. Fan, Y. Zeng, D.D. Do and D. Nicholson

312

A molecular simulation study of adsorption and desorption in closed

end slit pores: Is there a hysteresis loop?

L. Sarkisov and J. Kim

321

Computational structure characterization tools for the era of material

informatics

J. Liu, G. Yu and J. Zhou

330

Ribonuclease A adsorption onto charged self-assembled monolayers:

A multiscale simulation study

A. Schaller, N.K. Connors, S.A. Oelmeier,

J. Hubbuch and A.P.J. Middelberg

339

Predicting recombinant protein expression experiments using

molecular dynamics simulation

iv