Jonathan Moore

Polymer Modeling at The Dow Chemical Company

Abstract Polymer modeling plays a vital role in industrial product and process development. Polymer modeling is an integral component of the research and development paradigm at The Dow Chemical Company. The integrated multidisciplinary and multiscale modeling paradigm implemented at Dow is reviewed first in this article. Overviews are then provided of polymer modeling performed in the context of seven different Dow projects, namely: mechanical properties of thermoplastic polymers; polymer/clay nanocomposites; polyol templating; flow induced crystallization and polymer process modeling; polymer design via high‐throughput modeling; linear, branched, and/or network chain architectures; and water vapor transport in a polymer matrix composite.

Adsorption, X-ray Diffraction, Photoelectron, and Atomic Emission Spectroscopy Benchmark Studies for the Eighth Industrial Fluid Properties Simulation Challenge

The primary goal of the eighth industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in activated carbon materials. The challenge focused on the adsorption of perfluorohexane in the activated carbon standard BAM-P109. Entrants were challenged to predict the adsorption of perfluorohexane in the activated carbon at a temperature of 273 K and at relative pressures of 0.1, 0.3, and 0.6. The relative pressure (P/Po) is defined as that relative to the bulk saturation pressure predicted by the fluid model at a given temperature (273 K in this case). The predictions were judged by comparison to a set of experimentally determined values, which are published here for the first time and were not disclosed to the entrants prior to the challenge. Benchmark experimental studies, described herein, were also carried out and provided to entrants in order to aid in the development of new force fields and simulation methods to be employed in the challenge. These studies included argon, carbon dioxide, and water adsorption in the BAM-P109 activated carbon as well as X-ray diffraction, X-ray microtomography, photoelectron spectroscopy, and atomic emission spectroscopy studies of BAM-P109. Several concurrent studies were carried out for the BAM-P108 activated carbon. These are included in the current manuscript for comparison.

The Eighth Industrial Fluids Properties Simulation Challenge

The goal of the eighth industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in activated carbon materials. In particular, the eighth challenge focused on the adsorption of perfluorohexane in the activated carbon BAM-P109. Entrants were challenged to predict the adsorption in the carbon at 273 K and relative pressures of 0.1, 0.3, and 0.6. The predictions were judged by comparison with a benchmark set of experimentally determined values. Overall, good agreement and consistency were found between the predictions of most entrants.

Molecular Simulation: Foreword

In view of the growing importance of molecular modelling, as a part of its activities, the Molecular Modelling Task Force of the non-profit educational foundation, Computer Aids for Chemical Engineering (CAChE), initiated the FOMMS conference series in 2000 to promote the applications and development of computational quantum methods, molecular science and engineering simulation. Two very successful conferences were held at Keystone Resort, Colorado in July of 2000 and 2003; the third and fourth FOMMS conferences were held at Semiahmoo Resort, in the Pacific Northwest of the USA in July of 2006 and 2009, respectively. The FOMMS conference series is the premier conference focused on the new development and applications of computational molecular-based technologies. The 2009 meeting featured new focus areas in simulating rare events and petascale computing applications, as well as workshops on the use of graphical processing units for molecular dynamics simulation, education and open source code development, in addition to previous conference themes of multiple time scale and mesoscale methods, biological applications, reaction engineering and soft materials. The 2009 FOMMS saw the establishment of a new tradition: the award of a FOMMS medal. The FOMMS medal honours ‘profound and lasting contributions by one or more individuals to the development of computational methods and their application to the field of molecular-based modelling and simulation’. The first recipient of the FOMMS medal is Michele Parrinello of ETH, who was presented with the medal on the last evening of the conference. Molecular Simulation and its publisher (Taylor and Francis) were sponsors of the FOMMS 2009 Conference, and this is the third time the FOMMS proceedings have appeared in Molecular Simulation. After been reviewed and edited to the usual high standard, contributed papers are being published as this special issue of the journal. As is apparent from the work collected in these issues, there is an excellent balance between the review material introducing the various topics and new developments in the area of modelling and simulation. While the papers appearing here are only a small fraction of the oral and poster contributions presented at the conference, they nevertheless provide an excellent overview of the conference. The FOMMS 2009 conference was chaired by Sharon Glotzer, with co-chairs Alain H. Fuchs, Susumi Okazaki and Jonathan Moore, facilitated by the CAChE corporation and sponsored by the Computational Molecular Science and Engineering Forum of the American Institute of Chemical Engineers.