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SSRN 2022年

作者： Alsunni, Yousef A. Musgrave, Charles B. Chemical Engineering Department King Fahd University of Petroleum and Minerals Dhahran31261 Saudi Arabia Department of Chemical and Biological Engineering University of Colorado Boulder BoulderCO80309 United States Renewable and Sustainable Energy Institute University of Colorado Boulder BoulderCO80309 United States Materials Science and Engineering Program University of Colorado Boulder BoulderCO80309 United States

In this work, we use grand canonical density functional theory to predict the surface energies, Wulff shapes, charge distributions and catalytically active sites of different metal surfaces under electrochemical conditions. We propose a method for computing surface energies from grand canonical density functional theory (GC-DFT) calculations of periodic slab models and use it to predict the surface energies of the facets of Pt, Cu and Ag crystals to predict their Wulff shapes under electrochemical conditions. Our results predict that solvation and the applied potential only slightly affect the Wulff shape of the pure metals studied. We used Bader charge analysis of GC-DFT computed electron densities to investigate the effect of the applied potential on the distribution of electron density over the atoms of the surfaces of Pt, Cu, Ag and the 75-25 Ag-Pt and Au-Ni alloys. This analysis shows that, under an applied potential, charges are not evenly distributed over the surface atoms and that the charges of less coordinated atoms are more sensitive to bias. Our results also show that the most sensitive atom to bias can be used to identify the most favorable adsorption site and thus, the active sites of electrochemical reactions. © 2022, The Authors. All rights reserved.

关键词： Density functional theory

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Seismicity Analysis and Velocity Structure of the Two-Phase Geothermal Field in West Java, Indonesia: Preliminary Result 2

Seismicity Analysis and Velocity Structure of the Two-Phase ...

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2nd Southeast Asian Conference on Geophysics, SEACG 2018

作者： Firdaus Al Hakim, Muhamad Sule, Rachmat Hendriyana, Andri Master Program of Geothermal Engineering Faculty of Mining and Petroleum Engineering Institut Teknologi Bandung Indonesia Exploration and Engineering Seismology Research Group Faculty of Mining and Petroleum Engineering Institut Teknologi Bandung Indonesia

We observed 754 microearthquake data by at least 15 stations for six months as a tool to monitor and characterize the subsurface condition in two-phase geothermal field in Southern Bandung. The data were reduced to 417 events having azimuthal gap less than 180°. We determine the initial earthquake locations in this study by using Geiger method and we update the hypocenter locations by performing simultaneous inversion for hypocenters and 1D velocity structure followed by 3D tomographic inversion. We obtained the velocity structure by utilizing TomoDD to perform 3D tomographic inversion. There are four clusters of seismicity observed in this study which we suspected related to the injection, production, and tectonic activity of the study area. The southern cluster is consistent with the location of injection wells and spread from 1 km depth to 8 km depth, indicating that MEQ events were triggered by injection activity. The production area is characterized by a denser population of events and the events were distributed closely ranging from 1 to 3 km depth. We suspect that the third cluster is caused by development activity of steam dominated geothermal field omit in the east of our main field. The fourth cluster is located in the southernmost of our area and suspected caused by tectonic activity. Low Vp/Vs values near to the surface are observed in the north direction and coincide with the location of the first cluster. The location of anomaly is highly corresponded with the production area and the low value of Vp/Vs anomaly is interpreted as the steam zone. © 2019 IOP Publishing Ltd. All rights reserved.

关键词： Geothermal fields

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3D modeling and fluid flow simulations along fault zone affected by silicification in Rio do Peixe Basin, Brazil

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Journal of South American Earth Sciences 2025年 161卷

作者： Rocha, Renan Nicolau Ribeiro da Nogueira, Francisco Cézar Costa Pontes, Cayo Cesar Cortez Gomes, Thiago Pedro de Lira Vasconcelos, David Lino Palhano, Leonardo Carvalho Souza, Jorge Andre Braz de Perez, Yoe Alain Reyes Nicchio, Matheus Amador Postgraduate Program in Natural Resources Engineering and Management Federal University of Campina Grande Paraíba Brazil Federal Institute of Education Science and Technology of Bahia Jacobina Brazil Department of Petroleum Engineering Federal University of Campina Grande Paraíba Brazil Postgraduate Program in Geophysics and Geodynamics Federal University of Rio Grande do Norte Natal Brazil Postgraduate Program in Petroleum Science and Engineering State University of Campinas São Paulo Brazil Petrobras Research Center Rio de Janeiro Brazil Sedimentary Geology Laboratory Federal University of Rio de Janeiro Brazil

Fault zones are known to influence the petrophysical properties of the rocks that accommodate deformation. However, the effect of a fault zone containing deformation bands and hydrothermal silicification on fluid flow remains underexplored. This study investigates the impact of the coexistence of deformation bands and hydrothermal silicification on the fluid flow based on a outcrop composed of conglomeratic sandstone within the damage zone of the Portalegre Fault in the Rio do Peixe Basin, an analog of siliciclastic reservoir in the northeastern of Brazil. Previous studies divided this outcrop into three zones according to the presence and degree of silicification: Zone I (non-silicified), Zone II (moderately silicified), and Zone III (intensively silicified). Porosity and permeability models were constructed for each zone, and numerical fluid flow simulations were conducted. Our results showed significant alteration of the permoporous properties, leading to significant fluid flow anisotropy. Zone I exhibited the highest oil recovery, with an average recovery factor of 34 %. Flow analysis revealed that silicification controlled the flow direction, and deformation bands were overridden by silicification. The silicification process led to a significant increase in anisotropy, which was crucial for enhancing sweep efficiency. This alteration elevated the tortuosity of fluid flow, thereby improving the lateral sweep efficiency within the study area. This process reduced hydrodynamic properties, causing strong permeability anisotropy, primarily attributed to mineral dissolution and the formation of preferential flow paths. The results from this research offer new insights into fluid flow prediction and production optimization for reservoirs with similar fault-related siliciclastic characteristics. © 2025 Elsevier Ltd

关键词： Deformation bands Fault zones Geological modeling Numerical simulation Rio do Peixe Basin Siliciclastic reservoirs Silicification

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Nuclear magnetic resonance estimation of petrophysical properties and evaluation of hydrocarbon huff-n-puff gas injection in lower eagle ford shale oil samples

Nuclear magnetic resonance estimation of petrophysical prope...

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SPE/AAPG/SEG Unconventional Resources Technology Conference 2020, URTeC 2020

作者： Cudjoe, S. Oraki, I. Barati, R. Tsau, J.-S. Zhang, C. Nicoud, B. Bradford, K. Baldwin, A. Mohrbacher, D. University of Kansas Chemical and Petroleum Engineering Department LawrenceKS United States University of Kansas Tertiary Oil Recovery Program LawrenceKS United States Chesapeake Energy Oklahoma CityOK United States

Shale oil formations are distinguished by the presence of kerogen and generated hydrocarbons (light oil & bitumen) occupying the organic and inorganic pores. This makes petrophysical measurements using conventional techniques very challenging. Moreover, implementing hydrocarbon gas huff-n-puff in shale oil formations as an improved oil recovery (IOR) method, although effective, creates a more complex system, where the underlying in-situ interactions are not fully understood. Nuclear magnetic resonance (NMR) measurements can predict fluid types occupying different pore sizes in a formation. As such, performing gas huff-n-puff in the laboratory on core and at the pilot scale in the formations can benefit from a non-destructive saturation measurement. This measurement can be used for the estimation of incremental oil recovery based on the initial oil-in-place (OIP). This study utilizes low field NMR relaxation measurements correlated with core analysis to estimate porosity, permeability and oil saturation properties of the Lower Eagle Ford (LEF) shale samples in the black-oil window and outline the in-situ rock-fluid interactions during the IOR process. NMR measurements of T2-relaxation and 2D T1-T2 maps are obtained for both outcrop and reservoir core-plugs in "as-received" and "fully-saturated" states, respectively. The outcrop plug is saturated with hexadecane, while the reservoir cores are saturated with produced oil from the Eagle Ford formation at different temperatures (40°C and 125°C) and a pore pressures of 3500 psi. The pressure of 3,500 psi was chosen because it is ~800 psi above the bubble point of the reservoir fluid and provides for a pressure drop to occur for the puff cycle. Saturation measurements are developed for the LEF shale oil core plugs for which the efficiency of the gas huff-n-puff IOR technique is evaluated. On the other hand, subsequent NMR measurements were acquired after conducting hydrocarbon gas huff-n-puff recovery on both the outcrop a

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Improved lattice Boltzmann model for immiscible multicomponent systems with high viscosity gradients at the interface

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Physical Review E 2024年第1期110卷 015303-015303页

作者： Ricardo L. M. Bazarin Christian Naaktgeboren Silvio L. M. Junqueira Paulo Cesar Philippi Luiz Adolfo Hegele, Jr. Porous Media Research Group (PORO) Scientific Computational Laboratory <a href="https://***/041akq887">Federal University of Santa Catarina</a> 89219-600 Joinville SC Brazil. Hermann von Helmholtz Energy Research Group <a href="https://***/002v2kq79">Federal University of Technology</a> Av. Guarapuava 800. Cidade dos Lagos 85053-525 Guarapuava PR Brazil. Research Center for Rheology and Non-Newtonian Fluids <a href="https://***/002v2kq79">Federal University of Technology</a> 81280-340 R. Deputado Heitor Alencar Furtado 5000 - Bloco N - Ecoville Curitiba PR Brazil. Mechanical Engineering Graduate Program <a href="https://***/02x1vjk79">Pontifical Catholic University of Parana</a> 80215-901 Curitiba PR Brazil. Department of Petroleum Engineering <a href="https://***/03ztsbk67">Santa Catarina State University</a> 88336-275 Balneário Camboriú SC Brazil.

We propose alternative discretization schemes for improving the lattice Boltzmann pseudopotential model for incompressible multicomponent systems, with the purpose of modeling the flow of immiscible fluids with a large viscosity ratio. Compared to the original model of Shan-Chen [Phys. Rev. E 47, 1815 (1993)], the present discretization schemes consider: (i) an explicit force term, (ii) a second-order discretization of the stream term, (iii) a moments-based model for the kinetic nonequilibrium distributions, and (iv) a high-order discretization of the spatial derivative terms. To verify the accuracy of the proposed model, the effects of varying the viscosity ratio as well as both fluid's viscosities on spurious currents and capillary number are investigated for the problems dealing with a static bubble, two-component Poiseuille flow, and immiscible fluid-fluid displacement. The resulting algorithm maintains the simplicity of the pseudopotential model while allowing an easy implementation for multicomponent systems. The results of the model herein proposed show improved control of the interface region and interfacial tension, relatively smaller magnitudes of spurious current values with increasing viscosity ratio, and also a significantly wider stability range with respect to the previously best results in the literature.

关键词： Displacement of immiscible fluids Surface tension effects Multiphase flows Lattice-Boltzmann methods

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Plant-Zno Nanoparticles Interaction: An Approach to Improve Guinea Grass (Panicum Maximum) Productivity and Evaluation of the Impacts of its Ingestion by Freshwater Teleost Fish

SSRN

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SSRN 2023年

作者： Gomes, Alex Rodrigues de Matos, Letícia Paiva Batista Guimarães, Abraão Tiago Freitas, Ítalo Nascimento da Luz, Thiarlen Marinho Silva, Abner Marcelino da Silva Matos, Stênio Gonçalves de Lima Rodrigues, Aline Sueli de Oliveira Ferreira, Raíssa Towfiqul Islam, Abu Reza Md. Rahman, Md. Mostafizur Ragavendran, Chinnasamy Kamaraj, Chinnaperumal Mubarak, Nabisab Mujawar Arias, Andrés Hugo Silva, Fabiano Guimarães Malafaia, Guilherme Laboratory of Toxicology Applied to the Environment Goiano Federal Institute GO Urutaí Brazil Post-Graduation Program in Ecology Conservation and Biodiversity Federal University of Uberlândia MG Uberlândia Brazil Post-Graduation Program in Agronomy Goiano Federal Institute Campus Rio Verde GO Brazil Post-Graduation Program in Conservation of Cerrado Natural Resources Goiano Federal Institute GO Urutaí Brazil Begum Rokeya University Department of Disaster Management Rangpur5404 Bangladesh Laboratory of Environmental Health and Ecotoxicology Department of Environmental Sciences Jahangirnagar University Dhaka1342 Bangladesh Chennai India Tamil Nadu Kattankulathur603203 India Petroleum and Chemical Engineering Faculty of Engineering Universiti Teknologi Brunei Bandar Seri Begawan Brunei DarussalamBE1410 Brunei Argentina Post-Graduation Program in Biotechnology and Biodiversity Federal University of Goiás GO Goiânia Brazil Brazil

We aimed to evaluate the possible effects of the application of ZnO NPs (in the substrate, at 100 and 500 mg/kg) in the cultivation of Panicum maximum (Guinea grass), using biometric, morphological, biochemical, and productivity biomarkers in addition to evaluating the uptake of Zn by the plants. Furthermore, we assessed the possible transfer of ZnO NPs from P. maximum leaves to zebrafish and their effects on the health of the animals. Plants cultivated in substrates enriched with ZnO NPs at 500 mg/kg showed a lower germination rate and affected germination and plant growth. However, P. maximum grown on substrate enriched with ZnO NPs (at 100 mg/kg) showed higher biomass and productivity, associated with higher Zn uptake, without inducing redox imbalance and nitrosative stress. PCA analysis and cluster analysis confirmed the differential performance of the crop in substrate containing ZnO NPs at 100 mg/kg. Zinc content in zebrafish was not associated with ingesting leaves of P. maximum in substrate containing ZnCl2 or ZnO NPs or with genotoxic, mutagenic, and biochemical effects. In conclusion, ZnO NPs (at 100 mg/kg) are promising in the cultivation of P. maximum, and their ingestion by zebrafish did not cause significant ecotoxicological effects from the evaluated biomarkers. © 2023, The Authors. All rights reserved.

关键词： II-VI semiconductors

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Cascaded Organic Rankine Cycles (ORCs) for Simultaneous Utilization of Liquified Natural Gas (LNG) Cold Energy and Low-Temperature Waste Heat 9th

Cascaded Organic Rankine Cycles (ORCs) for Simultaneous Util...

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9th International Workshop of Advanced Manufacturing and Automation, IWAMA 2019

作者： Liu, Fuyu Hu, Xiangping Yu, Haoshui Zhang, Baosheng School of Economics and Management China University of Petroleum Beijing102249 China Industrial Ecology Program Department of Energy and Process Engineering Norwegian University of Science and Technology Trondheim7491 Norway Department of Energy and Process Engineering Norwegian University of Science and Technology Trondheim7491 Norway

ISBN: (纸本)9789811523403

Liquified Natural Gas (LNG) is a good way to transport natural gas from suppliers to end consumers. LNG contains a huge amount of cold energy due to the energy consumed in the liquefaction process. Generally, the LNG cold energy is lost during the regasification process at the receiving terminal. Power generation with LNG as the heat sink is an energy-efficient and environment-friendly way to regasify LNG. Among different kinds of power generation technologies, Organic Rankine Cycle (ORC) is the most promising power cycle to recover LNG cold energy. ORC has been widely used to convert low-temperature heat into electricity. If low-temperature waste heat and LNG cold energy utilization are utilized simultaneously, the efficiency of the whole system can be improved significantly. However, due to the large temperature difference between the low-temperature waste heat source and LNG, one stage ORC cannot exploit the waste heat and LNG cold energy efficiently. Therefore, a cascaded ORC system is proposed in this study. The optimization of the integrated system is challenging due to the non-convexity and non-linearity of flowsheet and the thermodynamic properties of the working fluids. A simulation-based optimization framework with Particle Swarm Optimization algorithm is adopted to determine the optimal operating conditions of the integrated system. The maximum unit net power output of the integrated system can reach 0.096 kWh per kilogram LNG based on the optimal results. © Springer Nature Singapore Pte Ltd 2020.

关键词： Rankine cycle

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Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods

arXiv

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arXiv 2022年

作者： Mishra, Prakash Yamamoto, Yoh Johnson, J. Karl Jackson, Koblar A. Zope, Rajendra R. Baruah, Tunna Computational Science Program University of Texas at El Paso El PasoTX79968 United States Department of Physics University of Texas El PasoTX79968 United States Department of Chemical & Petroleum Engineering University of Pittsburgh PittsburghPA15261 United States Physics Department Science of Advanced Materials Program Central Michigan University Mt. PleasantMI48859 United States

We study the effect of self-interaction errors on the barrier heights of chemical reactions. For this purpose we use the well-known Perdew-Zunger [J. P. Perdew and A. Zunger, Phys. Rev. B, 23, 5048 (1981)] self-interaction-correction (PZSIC), as well as two variations of the recently developed, locally scaled self-interaction correction (LSIC) [R. R. Zope et al., J. Chem. Phys. 151, 214108 (2019)] to study the barrier heights of the BH76 benchmark dataset. Our results show that both PZSIC and especially the LSIC methods improve the barrier heights relative to the local density approximation (LDA). The version of LSIC that uses the iso-orbital indicator z as a scaling factor gives a more consistent improvement than an alternative version that uses an orbital-dependent factor w based on the ratio of orbital densities to the total electron density. We show that LDA energies evaluated using the self-consistent and self-interaction-free PZSIC densities can be used to assess density-driven errors. The LDA reaction barrier errors for the BH76 set are found to contain significant density-driven errors for all types of reactions contained in the set, but the corrections due to adding SIC to the functional are much larger than those stemming from the density for the hydrogen transfer reactions and of roughly equal size for the non-hydrogen transfer reactions. Copyright © 2022, The Authors. All rights reserved.

关键词： Local density approximation

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3D model of Krakatau volcano subsurface structure based on gravity data 1

3D model of Krakatau volcano subsurface structure based on g...

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1st International Seminar on Science and Technology 2018, ISST 2018

作者： Oemaiya, D.V. Santoso, D. Geophysical Engineering Study Program Faculty of Mining and Petroleum Engineering Institute of Technology Bandung Indonesia Applied and Exploration Geophysics Research Group Faculty of Mining and Petroleum Engineering Institute Technology Bandung Indonesia

Krakatau is one of the volcano in Indonesia which has the destructive paroxysmal eruption. Eruption on 1883 was estimated had VEI of 6. The eruption was recorded as one among some most violent volcanic eruption event in the world. Gravity method is one of the geophysical methods that could delineate the subsurface structure base on density variation. Therefore, the objectives of this research are to reconstruct the 3D subsurface structure of the Krakatau volcano especially the approximate location and dimension of the magma chamber. The subsurface model of Krakatau was done by 3D modelling using residual anomaly map. In order to develop the status of magma chamber model, the available information on the geological map of Krakatau and surrounding area was used. Besides that, some information relative to the volcano such as the information derived from earthquake wave attenuation were utilized. The result of the study shows that position its volcano magma chamber is not directly vertical or oblique under the volcano crater and it has multiple chambers which trending northwest-southeast. © 2019 IOP Publishing Ltd. All rights reserved.

关键词： Volcanoes

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Accelerating Environmental Research to Achieve Sustainable Development Goals

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ENVIRONMENTAL SCIENCE & TECHNOLOGY LETTERS 2023年第11期10卷 961-962页

作者： Mihelcic, James R. Barra, Ricardo O. Brooks, Bryan W. Diamond, Miriam L. Eckelman, Matthew J. Gibson, Jacqueline MacDonald Guidotti, Sunny Ikeda-Araki, Atsuko Kumar, Manish Maiga, Ynoussa McConville, Jennifer Miller, Shelly L. Pizarro, Valeria Rosario-Ortiz, Fernando Wang, Shuxiao Zimmerman, Julie B. Department of Civil & Environmental Engineering University of South Florida 4202 E Fowler Ave ENG 030 Tampa Florida 33620 United States Faculty of Environmental Sciences and EULA Chile Centre University of Concepcion Barrio Universitario s/n Concepción 4070386 Chile Department of Environmental Science Baylor University One Bear Place #97266 Waco Texas 76798-7266 United States Department of Earth Sciences and School of the Environment University of Toronto Toronto M5S 1A1 ON Canada College of Engineering Northeastern University Boston Massachusetts 02115 United States Department of Civil Construction and Environmental Engineering North Carolina State University Fitts-Woolard Hall Room 3253 915 Partners Way Raleigh North Carolina 27695-7908 United States UNICEF Latin America and Caribbean Regional Office Building 102 Alberto Tejada Street City of Knowledge 0843 Republic of Panama Faculty of Health Sciences Hokkaido University Kita 12 Nishi 5 Kitaku Sapporo 060-0812 Japan Sustainability Cluster School of Engineering University of Petroleum & Energy Studies Dehradun Uttarakhand 248007 India Escuela de Ingenieria y Ciencias Tecnologico de Monterrey Campus Monterey Monterrey 64849 Nuevo León Mexico Laboratory of Microbiology and Microbial Biotechnology UFR SVT University Joseph KI-ZERBO 03 BP 7021 Ouagadougou Burkina Faso Department of Energy and Technology Swedish University of Agricultural Sciences Box 7032 Uppsala SE-750 07 Sweden Department of Mechanical Engineering University of Colorado Boulder 427 UCB Boulder Colorado 80309-0427 United States Perry Institute for Marine Science Windsor School (Albany Campus) Frank Watson Boulevard Adelaide The Bahamas Department of Civil Environmental and Architectural Engineering Environmental Engineering Program University of Colorado Boulder Colorado 80309 United States State Key Joint Laboratory of Environment Simulation and Pollution Control School of Environment Tsinghua University Beijing 100084

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