List of Contents: Special Issue 2013 Danckwerts Special Issue On Molecular Modelling in Chemical Engineering

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

List of Contents: Special Issue 2013 Danckwerts Special Issue On Molecular Modelling in Chemical Engineering

Uploaded by

Copyright:

Available Formats

List of Contents: Special Issue 2013 Danckwerts Special Issue On Molecular Modelling in Chemical Engineering

Uploaded by

Document Information

Original Description:

Original Title

Copyright

Available Formats

Share this document

Share or Embed Document

Sharing Options

Did you find this document useful?

Is this content inappropriate?

Copyright:

Available Formats

List of Contents: Special Issue 2013 Danckwerts Special Issue On Molecular Modelling in Chemical Engineering

Uploaded by

Copyright:

Available Formats

LIST OF CONTENTS

2013 Danckwerts special issue on molecular modelling in chemical

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

Atomic-scale aspects of oriented attachment

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

Substrate directed self-assembly of anisotropic nanoparticles

W. Sun, Q. Zeng and A. Yu

Interaction forces between carbon nanospheres: A molecular dynamics

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

Atomistic Monte Carlo and molecular dynamics simulation of the

F. Giberti, M. Salvalaglio, M. Mazzotti

Insight into the nucleation of urea crystals from the melt

M. Vasileiadis, C.C. Pantelides

Prediction of the crystal structures of axitinib, a polymorphic

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

Crystal structure, stability, and electronic properties of hydrated

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

Fundamental equation of state for ethylene oxide based on a hybrid

M. Shahamat and A.D. Rey

Molecular mechanics and equation of state modeling of compressible

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

Molecular modelling and simulation of the surface tension of real

K. Foteinopoulou, N.Ch. Karayiannis

Monte Carlo simulations of densely-packed athermal polymers in

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

Perspectives on molecular simulation of clathrate hydrates: Progress,

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

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

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

Hydrogen-bonding interactions between a pyridinium-based ionic

K.M. Gupta and J. Jiang

Cellulose dissolution and regeneration in ionic liquids: A computational perspective

J.E. Sutton and D.G. Vlachos

Building large microkinetic models with rst-principles accuracy at

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

Engineering molecular dynamics simulation in chemical engineering

S.H. Mushrif, V. Vasudevan,

Multiscale molecular modeling can be an effective tool to aid the

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

System size effects on calculation of the viscosity of extended

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

Brownian dynamics simulations of planar mixed ows of polymer

A. Noorjahan and P. Choi

Effect of free volume redistribution on the diffusivity of water and

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

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

T. Dasgupta, S.N. Punnathanam

Effect of functional groups on separating carbon dioxide from

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

Propane simulated in silica pores: Adsorption isotherms, molecular

D. Newsome and M.-O. Coppens

Molecular dynamics as a tool to study heterogeneity in zeolites

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

A molecular simulation study of adsorption and desorption in closed

L. Sarkisov and J. Kim

Computational structure characterization tools for the era of material

J. Liu, G. Yu and J. Zhou

Ribonuclease A adsorption onto charged self-assembled monolayers: