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Introduction to Materials Studio

Article in The European Physical Journal Conferences · June 2012

DOI: 10.1051/epjconf/20123004001

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Guest Editorial
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M. Meunier
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Cambridge, UK
Published online: 01 Dec 2008.

To cite this article: M. Meunier (2008): Guest Editorial, Molecular Simulation, 34:10-15, 887-888

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 Molecular Simulation
Vol. 34, Nos. 10 – 15, September –December 2008, 887–888

Guest editorial

The present special issue of Molecular Simulation is a nanotubes, dendrimers and heterogeneous systems, such
collection of over 50 papers, in which the modelling as molecules and solvents on metal surfaces. Recent
platform Materials Studiow (MS) was employed to build additions were made in the growing area of mesoscopic
molecular models, run classical simulations or perform simulations. Such tools can be readily used for the study of
quantum mechanical calculations. MS package contains complex fluids or predict the phase diagram of polymer
many different modelling approaches and this is reflected blends, as well as their dynamical properties. In addition, a
in the diversity of the articles presented here. mesoscale molecule builder was included to create complex
The first section of the issue contains papers related to coarse-grained models that can be used in ordered con-
ab initio calculations, using the density functional theory figurations as an initial step of a simulation. MS also includes
Downloaded by [Dr Marc Meunier] at 03:53 11 June 2013

(DFT) method, and calculations performed at the semi- many codes taken from external collaborators or in
empirical level of theory. DFT, as implemented in the code collaboration with academics, e.g. CASTEP [3] or GULP
DMol3 seems to be a very popular package among MS [4]. Moreover, some of the recent developments originated
users, as seen in the number of publications contained in from a nanotechnology consortium that has been running
the present edition of the journal. The second section of the now for roughly 4 years, and has members ranging from
issue contains papers related to classical simulations, major chemical companies to renowned academic insti-
where molecular dynamics is used to determine the tutions. New tools, including a linear scaling DFT applica-
properties of materials, for example, estimate mechanical tion (ONETEP), a hybrid QM/MM application (QMERA)
properties of amorphous materials and predict materials and a nanoparticle builder came out of the first phase of this
compatibility. The third section contains papers using the consortium. Future developments will see the incorpora-
Monte Carlo (GCMC) technique where adsorption tion of a density functional tight-binding method (DFTB;
isotherms in nanoporous materials are computed and the http://www.dftb.org/) and a kinetic GCMC module into MS.
effect of the structure studied. The fourth section contains A scripting application program interface has been
papers related to the area of crystallography where included recently to allow users to develop their own
analytical instrument simulation tools were used to predict scripts inside MS. Users are able to automate tasks,
crystal structure or suspension stabilisation. perform customised analysis and integrate with other
Materials Studio was first commercially released in software. At the same time, some of the functionalities of
June 2000, aiming to replace both Cerius2 (of MSI) and MS have been integrated into a platform software called
InsightII (of Biosym) modelling platforms. The client Pipeline Pilot [5]. Such tool allows users to develop their
(user interface) was made available under the Windowsw own protocols, or series of home-made tasks, calling any
operating system (as opposed to, for example, UNIX or type of applications. Such tool permits full and easy
Linux), thus giving access of the software to a wider group integration of modelling software originating from various
of people (at least at that time), in particular in the R&D vendors. It also allows for scientific data generated from
departments of major chemicals companies [1]. Over the simulation or analytical instruments or else to be mined
years, new modules were added so that modellers could and analysed, and for reports to be generated in an
use a diverse set of modelling and simulation techniques automated fashion. It is still an open debate (http://
under one common interface. At the same time, the ‘basic’ accelrys.org/) whether the future of MS lies in more
functionalities, e.g. models building and visualisation, integration with such a productivity tool or continues to
have also been subject to many improvements. Almost a exist as a single molecular modelling environment with
decade later, MS contains a rather large list of about 25 an ever-growing number of modules and functionalities,
modules, allowing the development of multi-scale or both!
modelling approaches required to tackle complex issues The number of papers presented here is too exhaustive
encountered in the chemical or pharmaceutical industries to mention each one of them individually. However, it is
[2]. Current model building capabilities are also remark- noticeable that among the 54 selected papers, 26 come
able in letting users construct easily (i.e. from a simple- from the EMEA region, 11 from Asia Pacific and 17 from
to-use interface) anything from multi-walled carbon the Americas, demonstrating the global status of the MS
ISSN 0892-7022 print/ISSN 1029-0435 online
q 2008 Taylor & Francis
DOI: 10.1080/08927020802534850
http://www.informaworld.com
 888 Guest editorial

modelling package. Carbon nanotubes are still a very References

popular material to study, using modelling techniques. M. Meunier, Industrial applications of Molecular Simulation, Special
Properties investigated range from mechanicals to Issue of Mol. Simul. 32(2) (2006), pp. 71–72.
electronics. As mentioned earlier, DFT is the most S. McGrother, G. Goldbeck-Wood, and M. Lam, Integration of modelling
reported modelling technique in this special issue. Such a at various length and time scales, Lect. Notes Phys. 642 (2004),
tool has been increasingly reported in the rest of the pp. 223 –233.
scientific literature. M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J.
I would like to thank personally all the authors for their Clark, and M.C. Payne, First-principles simulation: ideas,
contributions, as well as all the referees for their support, illustrations and the castep code, J. Phys.: Condens. Matter. 14
and Prof. N. Quirke for reinviting me to be the guest editor (2002), pp. 2717–2744.
of this special issue of Molecular Simulation. J.D. Gale, GULP – A computer program for the symmetry adapted
simulation. of solids, J. Chem. Soc., Faraday Trans. 93 (1997),
M. Meunier pp. 629 –637.
Cambridge, UK SciTegic (2008).
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