The members of the organizing committee and many others (1 , 2, 3) view molecular simulation as a very promising research tool for increasing research productivity and providing knowledge to guide strategic decision making in an industrial setting. By bridging the gap between experiment and theory, molecular simulation provides an unambiguous means of testing theoretical assumptions and leads to a better understanding of microscopic structure and transport mechanisms. The reward for incorporating molecular simulation in the industrial research process is a substantial improvement in the acquisition of quantifiable, accurate, and pertinent technical information that will allow the creation and design of new products to meet specific marketplace demands. In addition, molecular simulations challenge physical assumptions and familiar ways of thinking about chemical processes. This challenging environment stimulates the flow of ideas between experimentalists and modelers, leading to the development of new insights and new conceptual models. However, the potential benefits of molecular simulation have not been fully realized in the chemical industry despite several decades of development within the scientific community.

Many circumstances contribute to this situation. Molecular simulation is still very demanding in terms of the required expertise and computational resources. Uncertainty exists about the level of accuracy that can be routinely expected from molecular simulation for the range of properties and chemistries of importance to industry. Most current industrial problems of interest require simultaneous consideration of multiple components, multiple phases, multiple relevant length and time scales, and/or multiple properties. Though numerous force fields are available in the literature, an industrial scientist will most likely be unable to find all the necessary force field parameters for the system of interest, even if the requirement that parameters provide sufficient quantitative accuracy is removed for the problem at hand. Force field development is recognized as being important among modelers, but convincing funding agencies to support such a development effort is a daunting task. Even though a multitude of potentially useful molecular simulation technologies exist and are being developed within the scientific community, the timely transfer of these technologies to industry is sorely lacking. "New" methods are incorporated in commercial software but usually many years (>5) after they were first introduced.
In recent years, the increasing interests and opportunities in the design of materials at the molecular (nano) level are resulting in an urgent need for improving the capabilities of molecular simulation methods. Unfortunately, the simulation technologies are currently scattered across a number of different fields, the simulation codes themselves lack a high degree of interoperability, and the software development is not properly coordinated with practical needs in mind. In the context of our attempts to address these issues, we are focusing on fluid properties because they are sensitive gauges of molecular simulation accuracy.
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