CCL: Predicting useful properties of fluids



 Sent to CCL by: "Fiona Case" [fhcase-.-hotmail.com]
 Here is an important question:
 
Can molecular simulations methods be used to predict industrially relevant properties of fluids (such as viscosity, vapor pressure, heat of vaporization, boiling temperature, heat capacity, isothermal compressibility, thermal conductivity, vapor liquid equilibria, or infinite dilution activity coefficients)?
 
How well do the different methods and forcefields perform when compared to experimental data, and to other, non-simulation, prediction techniques?
 
The Industrial Fluid Property Simulation Collective (IFPSC) is a group of chemists and chemical engineers from industry and NIST who want to answer this question! We believe molecular simulation could become a breakthrough technology that is widely accepted in the chemical industry. It has the potential to provide a more cost-effective method for obtaining physical property data than experiments ? particularly for materials and state points that are experimentally challenging or hazardous.
 
The IFPSC have already organized two simulation challenges (in 2002 and 2004), and we are about to launch the third. The types of questions we are considering are listed at our website:
 http://fluidproperties.org/challenge/2006proposals.html
 
The CCL represents a broad cross-section of the computational chemistry community. What do you think - do these questions represent a reasonable test of today's leading methods and forcefields? We ask you to take the time to answer our survey:
 http://www.surveymonkey.com/s.asp?u=35161747608
 
While you are at the website take a look at other ideas for expanding the value and acceptance of molecular simulations and other property prediction methods. A vision and strategic plan is available here and your comments are welcome:
 http://fluidproperties.org/Vision-and-Strategic-Plan-5-Feb-06.pdf
 Sincerely,
 The IFPSC organizing committee
 
The IFPSC is an industry-led initiative aimed at promoting and encouraging the development of techniques for the prediction of industrially-relevant fluid properties. The activities of the group are supported by the Computational Molecular Science and Engineering Forum (CoMSEF) of the American Institute of Chemical Engineers (AIChE), the Computational Chemistry (COMP) and Physical Chemistry (PHYS) divisions of the American Chemical Society (ACS), The Dow Chemical Company, BP Amoco, NIST, Case Scientific, ExxonMobil, Mitsubishi Chemical, 3M Company, and DuPont.