Leslie Victor Woodcock

Emeritus Professor of
Thermodynamics
University of Manchester,
UK
Leslie Woodcock received his PhD in Chemical
Physics from University of London in 1970. He
has held academic appointments at the
University of Cambridge, University of
Amsterdam and University of Bradford as a
Professor of Physical Chemistry. He also
served as a Professor in Chemical
Thermodynamics at the University of
Manchester and is currently attached to the
University of Algarve (Portugal) as a Professor
of Physics. He has served as a consultant to
Unilever Research and the International Fine
Particle Research Institute; a visiting professor
at the University of Singapore and University
of Delaware, USA. He was also a members of
British Society of Rheology and European
Physical Society. Prof. Woodcock was a Fellow
of the Royal Society of Chemistry, a founding
member editorial board of Molecular
Simulation and a recipient of a Max Planck
Society Research Fellowship. Prof. Woodcock
has more than 70 published journal papers in
Journal of Physics, Chemical Physics Letters,
Journal of Chemical Physics, Molecular
Physics, Molecular Simulation, Journal of
Chemical Society (Faraday Transactions),
Progress in Colloid and Polymer Science,
International Journal of Thermophysics, Fluid
Phase Equilibria, Physical Chemistry and
Chemical Physics, Journal of Molecular
Liquids, Physical Review Letters and has
received many awards and wide recognition
for his research contributions.

Who Should Attend

Engineers, Researchers, Academicians &
Postgraduate Students working in the
areas of (but not limited to):

Engineering (liquid-crystal phase

transitions, chemical, petroleum,
catalysis, nanotechnology)
Chemistry (ionic liquids,
combinatorial, molecular-level
behavior of fluids)
Life Sciences (biological materials,
drug design & discovery, DNAsupercoiling)

Organized by: Centre of Research in Ionic Liquid

(CORIL)

Talk on Predicting Properties of Ionic Liquids:

Advances in Molecular Simulation Methodology
Since discovery of the neoteric ionic liquids, the reason for their
room temperature existence has not been widely understood.
Freezing points are explained from scaling considerations.
Reduced freezing temperatures (kTf/e), where e is a
characteristic pair-potential energy, are 50-100 times lower
than other liquids, such as atomic, molecular, metallic. The
reason is in the short-range packing symmetry. Like-ions do not
overlap, whereas unlike ions get closer than the ionic diameter
(si). The freezing temperatures scale with a single unlike ion-ion
minimum distance parameter (r0) since for ionic liquids e = e2/r0
and e is a universal constant.

In the primitive hard-sphere model, a non-additivity parameter

(a) defines the like and unlike ion-ion minimum distance and
which enhances liquid-state stability: sij = (1+ da) (si + sj) where
d is Kronecker d. Ionic liquids of larger ions are more stable with
respect to the crystal phase than those of smaller ions (e.g.
molten alkali halides). General predictions from simple models
based upon this Hamiltonian surgery, are educational.
Predicting the properties of useful ionic liquids, possibly yet
unknown, however, requires (i) detailed specification of the
non-pairwise Hamiltonian, and (ii) accurate MD (or MC)
computation of properties, especially Gibbs energies.
State-of-the-art molecular simulation has been largely restricted
to pair-wise additive model Hamiltonians based on ball and
stick molecular mechanics that grew out of spectroscopy > 50
years ago. Present commercial programs with effective site-site
pair potentials can deliver animation, but are of limited value
as a predictive R&D tool. If many-body potentials of order n > 2
or 3 are included in conventional MD, simulation of N-sites
becomes Nn times slower. To overcome this prohibition, we
have developed a new approach. The method uses concepts of
artificial intelligence. Multidimensional arrays save each site
force (or potential for MC) in a memory bank, as a function of its
neighborhood, rather like a neural net. Once trained, the
characteristic array is state-independent and useful for wider
N,V,T space. The generating function for determining the net
need not be the full Hamiltonian of the system. It needs only to
get the n-body spatial distributions accurate up to the highest
many-body term in the full Hamiltonian.
For pair-wise systems, only the 2-body distribution is required.
A rigorous perturbation expansion can obtain the requisite
properties from the configurations. The generating function
may be the whole reference part, but it can be further
truncated to include only the essential near-neighbor forces
that determine the structural distributions. The speed of
simulation is independent of the complexity of the Hamiltonian
or the degree of non-additivity.

Date: 23rd February 2015

(Monday)
Time: 10.30 a.m.
Venue: Seminar Room 2
(Undercroft)