Dr. Paulechka received his M.S. in Chemistry (2000) and Ph.D. in Physical Chemistry (2004) from Belarusian State University (Minsk, Belarus). He was a guest researcher at NIST in 2009, 2011, and 2012 and finally joined NIST in 2014 as a research associate. Having a solid background in calorimetry, vapor pressure measurements, and associated fields, he is focused on expert evaluation of thermodynamic data and computational thermochemistry. Dr. Paulechka’s area of interest is development of methods for large-scale accurate predictions of thermodynamic properties based on molecular modeling and simulation, including high-level quantum-chemical calculations. Dr. Paulechka has authored more than 90 papers with the total number of citations exceeding 4000. He is also an Associate Editor of the Journal of Chemical and Engineering Data.
Google Scholar Citation Page: https://scholar.google.com/citations?user=tu6QeBUAAAAJ&hl=en
Prediction of enthalpies of formation
Dr. Paulechka, together with Dr. Andrei Kazakov, have developed an accurate and cost-efficient methodology for the estimation of the enthalpies of formation for closed-shell neutral compounds and ions composed of s- and p-elements validated against critically evaluated experimental data. The computational efficiency is achieved through the use of the Density Fitting (DF) and Local Coupled Cluster (LCCSD(T)) approximations. The uncertainty for the proposed methodology for organic compounds is competitive with those of typical calorimetric measurements. The obtained enthalpies of formation for over 5k compounds are disseminated through a published open benchmark dataset (doi: 10.18434/mds2-2561) and NIST ThermoData Engine.
Properties of aviation biofuel compounds
Dr. Paulechka participates in a joint project with the National Renewable Energy Laboratory (NREL) modeling properties of sustainable aviation fuels (SAF). NREL has targeted the use of catalytic fast pyrolysis (CFP) derived liquid fuels as SAF. Dr. Paulechka has used the NIST TRC data infrastructure and modeling capabilities to critically evaluate thermodynamic and thermophysical properties for the components of the CFP derived fuels. This effort developed a consistent set of 20 properties for over 200 compounds found in these SAF. These data were also used to evaluate the performance of different predictive models for the properties of real fuels.
International Association on Chemical Thermodynamics Doctorate Award, 2006