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Harvey, Jacob

Publications and source records attributed to Harvey, Jacob.

30 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Machine Learning Self-Diffusion Prediction for Lennard-Jones Fluids in Pores

Predicting the diffusion coefficient of fluids under nanoconfinement is important for many applications including the extraction of shale gas from kerogen and product turnover in porous catalysts. Due to the large number of important variables, including pore shape and size, fluid temperature and density, and the fluid–wall interaction strength, simulating diffusion coefficients using molecular dynamics (MD) in a systematic study could prove to be prohibitively expensive. Here, we use machine learning models trained on a subset of MD data to predict the self-diffusion coefficients of Lennard-Jones fluids in pores. Our MD data set contains 2280 simulations of ideal slit pore, cylindrical pore, and hexagonal pore geometries. We use the forward feature selection method to determine the most useful features (i.e., descriptors) for developing an artificial neutral network (ANN) model with an emphasis on easily acquired features. Our model shows good predictive ability with a coefficient of determination (i.e., R 2 ) of ~0.99 and a mean squared error of ~2.9 × 10 –5 . Finally, we propose an alteration to our feature set that will allow the ANN model to be applied to nonideal pore geometries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

GDSA Framework Development and Process Model Integration FY2021

The Spent Fuel and Waste Science and Technology (SFWST) Campaign of the U.S. Department of Energy (DOE) Office of Nuclear Energy (NE), Office of Spent Fuel & Waste Disposition (SFWD) is conducting research and development (R&D) on geologic disposal of spent nuclear fuel (SNF) and highlevel nuclear waste (HLW). A high priority for SFWST disposal R&D is disposal system modeling (DOE 2012, Table 6; Sevougian et al. 2019). The SFWST Geologic Disposal Safety Assessment (GDSA) work package is charged with developing a disposal system modeling and analysis capability for evaluating generic disposal system performance for nuclear waste in geologic media.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Molecule Origins of Dipolar Character in Excited Electronic States

The molecular level origins for symmetry breaking in the excited state of symmetrical quadrupolar molecules, particularly in polar solvents, was investigated using time-dependent density functional theory approaches. Molecules of the form ADA (A/D electron accepting/donating respectively), have been shown to break their symmetry upon excitation, producing an intramolecular charge transfer event and permanent dipole. Current research indicates that polar solvents stabilize the charge transfer event thereby producing asymmetrical solvent dynamics on opposite ends of the molecules. In this work key structural features of the molecule were identified including (1) incorporation of cyano groups, (2) rotation of grafted phenyl rings, and (3) the length of the conjugated R group chain. More specifically, incorporation of cyano groups appears to decrease the magnitude of the dipole in the excited state, thereby indicating that solvent interactions at these groups do not stabilize the charge transfer. While the rotation of the phenyl groups appears to be necessary to break the symmetry of the excited state in the molecule.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Advances in GDSA Framework Development and Process Model Integration

The Spent Fuel and Waste Science and Technology (SFWST) Campaign of the U.S. Department of Energy (DOE) Office of Nuclear Energy (NE), Office of Spent Fuel & Waste Disposition (SFWD) is conducting research and development (R&D) on geologic disposal of spent nuclear fuel (SNF) and highlevel nuclear waste (HLW). A high priority for SFWST disposal R&D is to develop a disposal system modeling and analysis capability for evaluating disposal system performance for nuclear waste in geologic media. This report describes fiscal year (FY) 2020 advances of the Geologic Disposal Safety Assessment (GDSA) Framework and PFLOTRAN development groups of the SFWST Campaign. The common mission of these groups is to develop a geologic disposal system modeling capability for nuclear waste that can be used to probabilistically assess the performance of disposal options and generic sites. The capability is a framework called GDSA Framework that employs high-performance computing (HPC) capable codes PFLOTRAN and Dakota.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗