281177 Property Prediction with Analogous Series: A Continuum View of Discrete Molecular Entities

Monday, October 29, 2012: 4:45 PM
412 (Convention Center )
Brian K. Peterson, Process Modeling, ExxonMobil Research and Engineering, Annandale, NJ

Property Prediction with Analogous Series: A Continuum View of Discrete Molecular Entities

Brian K. Peterson

ExxonMobil Research & Engineering

Depending on the data available and other constraints, the best choice of a method for predicting the properties of materials might include the use of theory, molecular simulation, quantum chemistry, various correlative methods, or combinations of several of these. When faced with sparse data and limited time, the data-based correlative method of Analogous Series offers surprising ease and accuracy if data of a certain structure is available. The method is introduced by several examples and its principles are explained with reference to a hypothetical continuum of molecular species which is intuitive for those with experience in statistical mechanical theory and molecular simulations. We demonstrate that given small amounts of data on two families of materials related to the material of interest, the method can be used to predict a wide variety of thermophysical and other properties and is especially useful for detecting outliers and anomalous data. We have so far applied the method to predicting critical and boiling temperatures, infinite dilution activity coefficients, GC retention times, closed-cup flash points, heat capacities, adsorption in zeolites, and kinetic rate constants.


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