Engineering topics

Pardakhti, Maryam

Publications and source records attributed to Pardakhti, Maryam.

2 records

DOE OSTI2019

Trends in Solid Adsorbent Materials Development for CO 2 Capture

A review summarizing trends in materials development for CO 2 adsorption focusing on recent studies is given. Trends in computational investigations along with experimental findings are covered to find promising candidates in light of practical challenges imposed by process economics. Topics covered here include: introduction (climate change, CO 2 emissions mitigation, overview of classical computational CO 2 adsorption studies); CO 2 capture materials (C based materials [activated C {AC}, ordered porous C, C fiber, graphene], SiO 2 /Al 2 O 3 /zeolite [SiO 2 , Al 2 O 3 and nanoclays, zeolite], porous cryst. solids [metal-org. frameworks (MOF) {metal type and open metal sites, functionalized MOF, mol. sieves, MOF computational modeling, MOF databases}, zeolite imidazolate frameworks, covalent org. frameworks and polymers], metal oxides); and conclusions and future perspectives.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Energy–Geometry Dependency of Molecular Structures: A Multistep Machine Learning Approach

There is growing interest in estimating quantum observables while circumventing expensive computational overhead for facile in silico materials screening. Machine learning (ML) methods are implemented to perform such calculations in shorter times. In this paper, we introduce a multistep method based on machine learning algorithms to estimate total energy on the basis of spatial coordinates and charges for various chemical structures, including organic molecules, inorganic molecules, and ions. This method quickly calculates total energy with 0.76 au in root-mean-square error (RMSE) and 1.5% in mean absolute percent error (MAPE) when tested on a database of optimized and unoptimized structures. Using similar molecular representations, experimental thermochemical properties were estimated, with MAPE as low as 6% and RMSE of 8 cal/mol·K for heat capacity in a 10-fold cross-validation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗