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Catalyst Design in Nitrate Removal

Based on the volcano plot developed by Dr. Goldsmith group (Report linked in submission), we utilized DFT (density functional theory) calculations to search for bimetallic materials in the application of catalysts in aqueous nitrate removal. The calculations are conducted via the ...
Wang, D. and Jain, A. Lawrence Berkeley National Laboratory
Dec 01, 2021
7 Resources
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Organic Photovoltaic (OPV) Database

A database of quantum mechanical calculations on organic photovoltaic candidate molecules. Related Publications: Peter C. St. John, Caleb Phillips, Travis W. Kemper, A. Nolan Wilson, Michael F. Crowley, Mark R. Nimlos, Ross E. Larsen. (2018) Message-passing neural networ...
St. John, P. National Renewable Energy Laboratory
Apr 10, 2024
8 Resources
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Geogenic Helium Release from Rock Fracture

In this project 38 uniaxial compaction tests were conducted at Sandia National Laboratories with 7 different rock types. During these tests, we created a vacuum system and evacuated and measured all the helium that was released by the samples during crushing. The experimental file...
Kibikas, W. Sandia National Laboratories
Jan 24, 2025
3 Resources
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Adsorption Heat Pump Coatings Investigation

In this study, a theoretical investigation was made to predict the performances of zeolite Y and SAPO-34 coatings for an adsorption cooling system operated by waste heat, under various conditions. A mathematical model developed and tested previously for coatings of A and X type ze...
Tatlier, M. Istanbul Technical University
May 22, 2020
2 Resources
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WaterTAP3 Model Input Data for NAWI's Eight Source Water Baseline Analyses

This folder contains the input data for the WaterTAP3 model that was used for the eight NAWI (National Alliance for Water Innovation) source water baselines studies published in the Environmental Science and Technology special issue: Technology Baselines and Innovation Priorities ...
Miara, A. et al National Renewable Energy Laboratory
Feb 01, 2022
16 Resources
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