Academic literature on the topic 'Minimum Energy Pathway'

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Journal articles on the topic "Minimum Energy Pathway"

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Philippe, T., and D. Blavette. "Minimum free-energy pathway of nucleation." Journal of Chemical Physics 135, no. 13 (2011): 134508. http://dx.doi.org/10.1063/1.3644935.

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Shim, JaeHwan, Juyong Lee, and Jaejun Yu. "Efficient discovery of multiple minimum action pathways using Gaussian process." Journal of Physics Communications 7, no. 2 (2023): 025004. http://dx.doi.org/10.1088/2399-6528/acba83.

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Abstract We present a new efficient transition pathway search method based on the least action principle and the Gaussian process regression method. Most pathway search methods developed so far rely on string representations, which approximate a transition pathway by a series of slowly varying system replicas. Such string methods are computationally expensive in general because they require many replicas to obtain smooth pathways. Here, we present an approach employing the Gaussian process regression method, which infers the shape of a potential energy surface with a few observed data and Gaus
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Borodin, Dmitriy, Igor Rahinov, Pranav R. Shirhatti, et al. "Following the microscopic pathway to adsorption through chemisorption and physisorption wells." Science 369, no. 6510 (2020): 1461–65. http://dx.doi.org/10.1126/science.abc9581.

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Adsorption involves molecules colliding at the surface of a solid and losing their incidence energy by traversing a dynamical pathway to equilibrium. The interactions responsible for energy loss generally include both chemical bond formation (chemisorption) and nonbonding interactions (physisorption). In this work, we present experiments that revealed a quantitative energy landscape and the microscopic pathways underlying a molecule’s equilibration with a surface in a prototypical system: CO adsorption on Au(111). Although the minimum energy state was physisorbed, initial capture of the gas-ph
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Chen, D., W. Hu, F. Gao, H. Deng, and L. Sun. "Tungsten cluster migration on nanoparticles: minimum energy pathway and migration mechanism." European Physical Journal B 80, no. 1 (2011): 31–40. http://dx.doi.org/10.1140/epjb/e2011-10629-9.

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Bouallagui, A., A. Zanchet, M. Mogren Al Mogren, L. Bañares, and A. García-Vela. "A High-level Ab Initio Study of the Destruction of Methanimine under UV Radiation." Astrophysical Journal 956, no. 1 (2023): 22. http://dx.doi.org/10.3847/1538-4357/acf311.

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Abstract The photodecomposition of methanimine (CH2NH) in the interstellar medium through several possible pathways is investigated by means of high-level multireference configuration interaction ab initio calculations. Among these pathways are photodissociation pathways involving hydrogen-atom elimination from both the CH2 and NH groups, and fragmentation into CH2 and NH. Potential-energy curves for the ground and several excited electronic states, as well as nonadiabatic couplings between them, are calculated. Possible dissociation mechanisms are discussed for the different pathways. It is f
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Takizawa, Hiroki, Junichi Iwakiri, Goro Terai, and Kiyoshi Asai. "Finding the direct optimal RNA barrier energy and improving pathways with an arbitrary energy model." Bioinformatics 36, Supplement_1 (2020): i227—i235. http://dx.doi.org/10.1093/bioinformatics/btaa469.

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Abstract Motivation RNA folding kinetics plays an important role in the biological functions of RNA molecules. An important goal in the investigation of the kinetic behavior of RNAs is to find the folding pathway with the lowest energy barrier. For this purpose, most of the existing methods use heuristics because the number of possible pathways is huge even if only the shortest (direct) folding pathways are considered. Results In this study, we propose a new method using a best-first search strategy to efficiently compute the exact solution of the minimum barrier energy of direct pathways. Usi
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Lee, Brian Hyun-jong, and Gaurav Arya. "Assembly mechanism of surface-functionalized nanocubes." Nanoscale 14, no. 10 (2022): 3917–28. http://dx.doi.org/10.1039/d1nr07995f.

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Hong, Young J., and Dean J. Tantillo. "The Variediene-Forming Carbocation Cyclization/Rearrangement Cascade." Australian Journal of Chemistry 70, no. 4 (2017): 362. http://dx.doi.org/10.1071/ch16504.

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An energetically viable (on the basis of results from density functional theory computations) pathway to the diterpene variediene is described. Only one of the three secondary carbocations along this pathway is predicted to be a minimum on the potential energy surface.
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Singh, Baltej, Mayanak Kumar Gupta, Ranjan Mittal та ін. "Superionic conduction in β-eucryptite: inelastic neutron scattering and computational studies". Physical Chemistry Chemical Physics 19, № 23 (2017): 15512–20. http://dx.doi.org/10.1039/c7cp01490b.

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Monferrer, Ezequiel, Isaac Vieco-Martí, Amparo López-Carrasco, et al. "Metabolic Classification and Intervention Opportunities for Tumor Energy Dysfunction." Metabolites 11, no. 5 (2021): 264. http://dx.doi.org/10.3390/metabo11050264.

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A comprehensive view of cell metabolism provides a new vision of cancer, conceptualized as tissue with cellular-altered metabolism and energetic dysfunction, which can shed light on pathophysiological mechanisms. Cancer is now considered a heterogeneous ecosystem, formed by tumor cells and the microenvironment, which is molecularly, phenotypically, and metabolically reprogrammable. A wealth of evidence confirms metabolic reprogramming activity as the minimum common denominator of cancer, grouping together a wide variety of aberrations that can affect any of the different metabolic pathways inv
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Dissertations / Theses on the topic "Minimum Energy Pathway"

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Saccani, Sebastiano. "Quantum Monte Carlo studies of soft Bosonic systems and Minimum Energy Pathways." Doctoral thesis, SISSA, 2013. http://hdl.handle.net/20.500.11767/4931.

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In this thesis, we make use of Monte Carlo techniques to address two rather different subjects in condensed matter physics. The first study deals with the characterization of a relatively novel and elusive phase of matter, the so-called supersolid, in which crystalline order and dissipationless flow coexist. While supersolidity is a well studied phenomenology in lattice models, we will be working here in continuous space, where much fewer results are available. Specifically, we study a soft core Bosonic system, quantum analog of thoroughly studied classical models, which displays an unambig
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Books on the topic "Minimum Energy Pathway"

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Blockley, David. 2. Does form follow function? Oxford University Press, 2014. http://dx.doi.org/10.1093/actrade/9780199671939.003.0002.

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In c.15 bc, the Roman Vitruvius stated that a good building should satisfy three requirements: durability, utility, and beauty. ‘Does form follow function?’ examines utility and beauty. It explains that structures are naturally lazy because they contain minimum potential energy. Each piece of structure, however small or large, will move, but not freely as the neighbouring pieces will get in the way. When this happens internal forces are created as the pieces bump up against each other. Force pathways are degrees of freedom and the structure has to be strong enough to resist these internal forc
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Ross, Andrew. Bird on Fire. Oxford University Press, 2011. http://dx.doi.org/10.1093/oso/9780199828265.001.0001.

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Phoenix, Arizona is one of America's fastest growing metropolitan regions. It is also its least sustainable one, sprawling over a thousand square miles, with a population of four and a half million, minimal rainfall, scorching heat, and an insatiable appetite for unrestrained growth and unrestricted property rights. In Bird on Fire, eminent social and cultural analyst Andrew Ross focuses on the prospects for sustainability in Phoenix--a city in the bull's eye of global warming--and also the obstacles that stand in the way. Most authors writing on sustainable cities look at places like Portland
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Book chapters on the topic "Minimum Energy Pathway"

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Macrorie, Rachel, Hadi Arbabi, Will Eadson, et al. "Support Place-Based and Inclusive Supply Chain, Employment and Skills Strategies for Housing-Energy Retrofit." In Strengthening European Energy Policy. Springer Nature Switzerland, 2024. http://dx.doi.org/10.1007/978-3-031-66481-6_6.

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Policy HighlightsTo achieve the recommendation stated in the chapter title, we propose the following: Member States should empower municipalities with resources and training to develop Building Renovation Plans supported by One-Stop Shops focused on inclusive local supply chain development, employment and skills priorities, as well as serving housing retrofit consumers. Municipalities should use procurement frameworks and Direct Labour Organisations to ensure a pipeline of retrofit work and support training for good quality employment. Member States should implement licensing or minimum compet
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Endo, Tomoyuki, Simon P. Neville, Karl Michael Ziems, et al. "Imaging Ultrafast Dissociation Dynamics: OCS & Roaming in Formaldehyde." In Springer Proceedings in Physics. Springer International Publishing, 2024. http://dx.doi.org/10.1007/978-3-031-47938-0_8.

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AbstractUpon photoexcitation, molecules break apart, following different dissociation reactions. We can image these dissociation pathways using Coulomb explosion imaging (CEI) and sometimes we can control them using asymmetric laser fields. In the formaldehyde molecule, we can see fragments following the direct, conventional dissociation path, as well as fragments deviating from this minimum energy path. So-called roaming fragments or “roamers” explore the potential energy landscape in a statistical manner and could be directly captured in real-time, despite the signal’s statistical character.
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Rodrigues, Neshwin, Raghav Pachouri, Shubham Thakare, G. Renjith, and Thomas Spencer. "Integrating Wind and Solar in the Indian Power System." In Energiepolitik und Klimaschutz. Energy Policy and Climate Protection. Springer Fachmedien Wiesbaden, 2022. http://dx.doi.org/10.1007/978-3-658-38215-5_7.

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AbstractIndia’s coal contribution to the total electricity generation mix stood at 73% in 2018. To meet India’s NDC ambitions, the federal government announced determined targets to integrate 450 GW Renewable Energy in the grid by 2030. This paper explores the pathways to integrate high RE generation by 2030 with effective balancing of supply and demand and associated challenges of flexibility requirements. A Unit commitment and economic dispatch model, which simulates the power system operation was used. The overall share of variable renewables reaches 26% and 32% in the Baseline Capacity Sce
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Hurmekoski, Elias, Antti Kilpeläinen, and Jyri Seppälä. "Climate-Change Mitigation in the Forest-Based Sector: A Holistic View." In Forest Bioeconomy and Climate Change. Springer International Publishing, 2022. http://dx.doi.org/10.1007/978-3-030-99206-4_8.

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AbstractForests and wood use can contribute to climate-change mitigation by enhancing carbon sinks through afforestation, reforestation and improved forest management, by maintaining carbon stocks through natural or anthropogenic disturbance prevention, by increasing offsite carbon stocks, and through material and energy substitution by changing the industry production structure and enhancing resource efficiency. As forests grow fairly slowly in Europe, increasing the wood harvesting intensity decreases the carbon stocks in aboveground biomass, at least in the short to medium term (0–50 years)
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Deenapanray, Prakash, and Andrea M. Bassi. "Climate Change and Decarbonization." In The Oxford Handbook of the Mauritian Economy. Oxford University Press, 2025. https://doi.org/10.1093/oxfordhb/9780192856494.013.29.

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Abstract Mauritius is a party to the United Nations Framework Convention on Climate Change and a signatory of the Paris Agreement (PA). As per the requirements of PA, Mauritius has submitted an updated nationally determined contribution in 2021 that contains the ambitious objective to phase out coal in the power sector by 2030. This chapter seizes this challenge as an opportunity to analyse the macroeconomic implications of decarbonizing the power sector. A system dynamics model has been developed for Mauritius, which captures a range of complex interactions between the economic, social, and e
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Nordin, Nurdiana. "Monitoring Organic Synthesis via Density Functional Theory." In Density Functional Theory - New Perspectives and Applications [Working Title]. IntechOpen, 2023. http://dx.doi.org/10.5772/intechopen.112290.

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A preliminary molecular structure for a system, which may or may not be known, is the first step in a typical investigation using ab initio techniques. A stable system is generated by a geometry search using an energy minimization method (usually a local minimum or transition state). Subsequently, it is easy to obtain any energetic properties (such as atomization energies, formation temperatures, binding energies) or expectation values or quantifiable quantities from the wave function of the molecular system and its fragments. The stability of such a system can be determined by considering the
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Hratchian, Hrant P., and H. Bernhard Schlegel. "Finding minima, transition states, and following reaction pathways on ab initio potential energy surfaces." In Theory and Applications of Computational Chemistry. Elsevier, 2005. http://dx.doi.org/10.1016/b978-044451719-7/50053-6.

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Joann, Daphney, and Vayanaperumal Rajamani. "Evaluating MIMO and Massive MIMO Performance with Rayleigh, Rician, and Nakagami Fading Channels along with Comparing Half-Duplex and Full-Duplex Modes Using HMR Protocol." In Innovation in MIMO Systems [Working Title]. IntechOpen, 2024. https://doi.org/10.5772/intechopen.1008175.

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Multiple-Input Multiple-Output (MIMO) technology enhances wireless communication by utilizing multiple antennas, thus simplifying resource allocation through Time Division Multiplexing (TDM). MIMO effectively overcomes bandwidth limitations with channel state information (CSI) and multiple antennas. Massive MIMO (mMIMO), which employs large-scale antenna systems, further improves channel capacity, throughput, and energy efficiency. The performance of MIMO and Massive MIMO is evaluated across various channels. A new protocol, Heterogeneous Multiplex Relay (HMR), is proposed to enhance spectrum
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Sančević Žanko, Radovan, Alvaro Silva, and Kai-Uwe Lewandrowski. "Percutaneous Lumbar Facet Rhizolysis with Radiofrequency." In Interventional Pain Surgery. BENTHAM SCIENCE PUBLISHERS, 2024. http://dx.doi.org/10.2174/9789815274523124030008.

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Chronic low back pain (CLBP) is highly prevalent and may be caused by arthritic changes in the lumbar facet joints. Percutaneous lumbar facet rhizolysis with radiofrequency (RF) has emerged as a minimally invasive procedure for the management of CLBP originating from the lumbar facet joints by selectively disrupting the medial and lateral branches of the dorsal branch of the sinuvertebral nerves transmitting pain signals from the facet joints to the nervous system. The authors employ a modern RF probe inserted percutaneously near the affected facet joint during the fluoroscopically guided proc
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Conference papers on the topic "Minimum Energy Pathway"

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Kang, Namuk, Linghai Lu, and James Whidborne. "Minimum Energy Performance for Autonomous Control of Tiltrotor eVTOL Operations." In Vertical Flight Society 80th Annual Forum & Technology Display. The Vertical Flight Society, 2024. http://dx.doi.org/10.4050/f-0080-2024-1093.

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The paper presents a novel strategy for minimum energy consumption in automatic conversion control of tiltrotor eVTOL aircraft, exemplified by the Aston Martin Volante Vision model. We introduce a tilt schedule methodology that strategically balances conversion and reconversion performance with climb, descent, and cruise phases to minimize overall energy expenditure. Our approach accounts for critical factors such as blade loading, operation handling qualities, and passenger ride comfort within a predefined conversion corridor. The optimized trajectories approximate the minimum energy pathway,
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Avendano, Marco E., Jianpei Lao, Qiang Fu, Sankar Nair, and Matthew J. Realff. "Environmental Impact of Simulated Moving Bed (SMB) on the Recovery of 2,3-Butanediol on an Integrated Biorefinery." In Foundations of Computer-Aided Process Design. PSE Press, 2024. http://dx.doi.org/10.69997/sct.121375.

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2,3 butanediol (BDO) has garnered recent interest due to the high titer concentrations that can be obtained through biochemical routes and its potential for efficient conversion into long-chain hydrocarbons. BDO separation, however, is challenging given its low volatility and high affinity towards water. In this study, two BDO separation pathways were compared, single distillation and combined simulated moving bed (SMB) adsorption with distillation. The separations were incorporated into a 2018 biorefinery design developed by the National Renewable Energy Laboratory (NREL) to produce renewable
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Lameh, Mohammad, Dhabia Al-Mohannadi, and Patrick Linke. "Resource Integration Across Processing Clusters: Designing a Cluster of Clusters." In Foundations of Computer-Aided Process Design. PSE Press, 2024. http://dx.doi.org/10.69997/sct.150815.

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Achieving worldwide sustainable development is a practical challenge that demands an efficient management of resources across their entire value chains. This practical task requires the optimal selection of pathways for extracting, processing, and transporting resources to meet the demands in different geographic regions at minimal economic cost and environmental impact. This work addresses the challenge by proposing a systematic framework for designing resource-processing networks that can be applied to resource management problems. The framework considers the integration and resource exchang
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Jadoon, Usman Khan, Ismael D�az, and Manuel Rodr�guez. "A Comparative Study of Aspen Plus and Machine Learning Models for Syngas Prediction in Biomass-Plastic Waste Co-gasification." In The 35th European Symposium on Computer Aided Process Engineering. PSE Press, 2025. https://doi.org/10.69997/sct.174749.

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The co-gasification of biomass and plastic waste offers a promising pathway for sustainable syngas production, necessitating precise prediction of its composition to optimize efficiency. This study compares the performance of Aspen Plus models, including the thermodynamic equilibrium model (TEM) and restricted thermodynamic equilibrium model (RTM), with machine learning (ML) techniques, focusing on the support vector regression (SVR) for syngas prediction during steam and air co-gasification. Aspen Plus simulations provided valuable mechanistic insights, while the ML model demonstrated superio
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Gonz�lez, Leonardo D., Celeste Mills, Aurora del C. Mungu�a-L�pez, and Victor M. Zavala. "Sustainable Production of Fertilizers via Photosynthetic Recovery of Nutrients in Livestock Waste." In Foundations of Computer-Aided Process Design. PSE Press, 2024. http://dx.doi.org/10.69997/sct.147417.

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Increases in population and improvements in living standards have significantly increased the demand for animal products worldwide. However, modern livestock agriculture exerts significant pressure on the environment due to high material and energy requirements. These systems also generate significant amounts of waste that can cause severe environmental damage when not handled properly. Thus, if we wish to enable farmers to meet this increased demand in a sustainable way, technology pathways must be developed to convert livestock agriculture into a more circular economy. With this end in mind,
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He, Lijuan, and Yan Wang. "A Concurrent Search Algorithm for Multiple Phase Transition Pathways." In ASME 2013 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/detc2013-12362.

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The challenge of accurately predicting a phase transition in computer-aided nano-design is estimating the true value of transition rate, which is determined by the saddle point with the minimum energy barrier between stable states on the potential energy surface (PES). In this paper, a new algorithm for searching the minimum energy path (MEP) is presented. Unlike existing pathway search methods, the new algorithm is able to locate both the saddle points and local minima simultaneously. Therefore no prior knowledge of the precise positions for the reactant and product on the PES is required. In
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Crnkic, Edin, Lijuan He, and Yan Wang. "Loci Surface Guided Crystal Phase Transition Pathway Search." In ASME 2011 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. ASMEDC, 2011. http://dx.doi.org/10.1115/detc2011-47750.

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Recently a periodic surface model was developed to assist geometric construction in computer-aided nano-design. This implicit surface model helps create super-porous nano structures parametrically and support crystal packing. In this paper, we propose a new approach for pathway search in phase transition simulation of crystal structures. The approach relies on the interpolation of periodic loci surface models. Respective periodic plane models are reconstructed from the positions of individual atoms at the initial and final states, and surface correspondence are found. With geometric constraint
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Nie, Zhenguo, Sangjin Jung, Levent Burak Kara, and Kate S. Whitefoot. "Optimization of Parts Consolidation for Minimum Production Costs and Time Using Additive Manufacturing." In ASME 2019 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/detc2019-97649.

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Abstract This research presents a method of evaluating and optimizing the consolidation of parts in an assembly using metal additive manufacturing (MAM). The method generates candidates for consolidation, filters them for feasibility and structural redundancy, finds the optimal build layout of the parts, and optimizes which parts to consolidate using a genetic algorithm. Optimal results are presented for both minimal production time and minimal production costs, respectively. The production time and cost model considers each step of the manufacturing process, including MAM build, post-processi
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Biniwale, S. S., R. Lokesh, M. Elfeel, and S. K. Khataniar. "Metaverse for Subsurface - Augmented & Virtual Reality Immersive Collaboration and Robust Decision Making in Oil & Gas." In SPE Europe Energy Conference and Exhibition. SPE, 2025. https://doi.org/10.2118/225552-ms.

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Abstract Objective This paper summarizes investigations into the transformative potential of immersive technologies such as Augmented, Virtual, and Mixed Reality —to redefine subsurface understanding and field development planning in the oil and gas industry. Integrating these technologies creates a cohesive digital experience where the subsurface world blends seamlessly with operational workflows, facilitating real-time collaboration and decision-making. This project uses 3D model insights and collaborative visualization to empower multidisciplinary teams to make rapid, informed decisions whi
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Borumand, Mohammad, Taehun Lee, and Gisuk Hwang. "Enhanced Wickability of Thin Non-Uniform Sintered Particle Wicks Using Lattice Boltzmann Method." In ASME 2020 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2020. http://dx.doi.org/10.1115/imece2020-24311.

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Abstract Thin non-uniform particle size wicks are essential to improve the maximum heat flux of two-phase thermal management systems by improving the wickability. To understand the enhanced wickability, we examine a pore-scale capillary flow within the thin sintered particle wick using a free-energy-based, single-component, two-phase Lattice Boltzmann Method (LBM) with a minimal parasitic current. The developed LBM approach is validated through the rate-of-rise in the two-parallel plates with parallel plates spacing of W = 48 against analytical Bosanquet equation, achieving the RMS error below
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Reports on the topic "Minimum Energy Pathway"

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Brosh, Arieh, Gordon Carstens, Kristen Johnson, et al. Enhancing Sustainability of Cattle Production Systems through Discovery of Biomarkers for Feed Efficiency. United States Department of Agriculture, 2011. http://dx.doi.org/10.32747/2011.7592644.bard.

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Feed inputs represent the largest variable cost of producing meat and milk from ruminant animals. Thus, strategies that improve the efficiency of feed utilization are needed to improve the global competitiveness of Israeli and U.S. cattle industries, and mitigate their environmental impact through reductions in nutrient excretions and greenhouse gas emissions. Implementation of innovative technologies that will enhance genetic merit for feed efficiency is arguably one of the most cost-effective strategies to meet future demands for animal-protein foods in an environmentally sustainable manner.
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