![]() The first step was to develop and calibrate a 3-dimensional steady-state numerical ground water flow model of the aquife. SIMULATION OF A METHYL TERT-BUTYL ETHER (MTBE) PLUME WITH MODFLOW, MT3D AND THE HYDROCARBON SPILL SCREENING MODEL ( HSSM)Īn MTBE plume in the Upper Glacial Aquifer of Long Island, NY was simulated by combining MODFLOW and MT3D with a semi-analytical model for a gasoline release. The vadose zone free-phase simulation capabilities of the US EPA Hydrocarbon Spill Screening Model ( HSSM) (Weaver et al., 1994) have been linked with the 3-D multi-species dissolved-phase contaminant transport simulator MT3DMS (Zheng and Wang, 1999 Zheng, 2005). The vadose zone free-phase simulation capabilities of the US EPA Hydrocarbon Spill Screening Model ( HSSM)have been linked with the 3-D multi-species dissolved-phase contaminant transport simulator MT3DMS. The model conceptualizes the release as consisting of 1) vertical transport from near the surface to the capillary fringe, 2) radial spreading of an LNAPL l.ĬOUPLED FREE AND DISSOLVED PHASE TRANSPORT: NEW SIMULATION CAPABILITIES AND PARAMETER INVERSION THE HYDROCARBON SPILL SCREENING MODEL ( HSSM), VOLUME 2: THEORETICAL BACKGROUND AND SOURCE CODESĪ screening model for subsurface release of a nonaqueous phase liquid which is less dense than water (LNAPL) is presented. The tiered approach to modeling allows users to select a model based upon the amoun. EPA has developed three tiers of models for analysis of fuel releases from underground storage tank (UST) systems: 1) OnSite 2) LUSTRisk, and 3) the Hydrocarbon Spill Screening Model ( HSSM). MODELS AND METHODS FOR PETROLEUM HYDROCARBON RISK ASSESSMENT: ONSITE, LUSTRISK, AND HSSM The model consists of separate modules for LNAPL flow through the vadose zone, spreading in the capil. The model is intended for simulation of subsurface releases of light nonaqueous phase liquids (LNAPLs). This users guide describes the Hydrocarbon Spill Screening Model ( HSSM). Our high-throughput screening demonstrates chemisorption of CO 2 on pure and defective MXenes, followed by dissociation into CO and O species.ĬO2 capture and dissociation Transition metal carbides/nitrides atomic defects first-principles calculations high-throughput screening.HYDROCARBON SPILL SCREENING MODEL ( HSSM) VOLUME 1: USER'S GUIDE The potential CO 2 capture, activation, and dissociation abilities of MXenes are emanated from Dewar interactions involving hybridization between π orbitals of CO 2 and metal d-orbitals. The M 2X-type MXenes from group III to VII series show remarkable behavior for active capturing of CO 2, especially group IV (Ti 2X and Zr 2X) MXenes exhibit unprecedentedly high adsorption energies and charge transfer (>2 e) from M 2X to CO 2. Defect calculations demonstrate that the formation of M 2C(V MC) and M 2N(V MN) vacancies require higher energy, while M 2C(V C) and M 2N(V N) vacancies are favorable to form during the synthesis of M 2X-type MXenes. We systematically investigated different types of structural defects to understand their influence on the performance of M 2X-type MXenes. In this regard, high-throughput screening of two-dimensional MXenes has been examined using well-resolved first-principles simulations through DFT-D3 dispersion correction. The capture, activation, and dissociation of carbon dioxide (CO 2) is of fundamental interest to overcome the ramifications of the greenhouse effect.
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