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Littérature scientifique sur le sujet « Reference interaction site model theory »

Auteur : Grafiati

Publié le 4 juin 2021

Mis à jour le 8 février 2022

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Articles de revues sur le sujet "Reference interaction site model theory"

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Laria, Daniel, David Wu, and David Chandler. "Reference interaction site model polaron theory of the hydrated electron." Journal of Chemical Physics 95, no. 6 (1991): 4444–53. http://dx.doi.org/10.1063/1.461767.

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Hsu, David, and D. Chandler. "Reference interaction site model polaron theory of electron mobility in fluids." Journal of Chemical Physics 93, no. 7 (1990): 5075–83. http://dx.doi.org/10.1063/1.458646.

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Munaò, G., D. Costa, and C. Caccamo. "Thermodynamically consistent reference interaction site model theory of the tangent diatomic fluid." Chemical Physics Letters 470, no. 4-6 (2009): 240–43. http://dx.doi.org/10.1016/j.cplett.2009.01.064.

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Yoshida, Norio, and Tsuyoshi Yamaguchi. "Development of a solvent-polarizable three-dimensional reference interaction-site model theory." Journal of Chemical Physics 152, no. 11 (2020): 114108. http://dx.doi.org/10.1063/5.0004173.

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Sergiievskyi, Volodymyr P., Wolfgang Hackbusch, and Maxim V. Fedorov. "Multigrid solver for the reference interaction site model of molecular liquids theory." Journal of Computational Chemistry 32, no. 9 (2011): 1982–92. http://dx.doi.org/10.1002/jcc.21783.

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Mitsutake, Kinoshita, Hirata, and Okamoto. "Combination of generalized-ensemble algorithms and one-dimensional reference interaction site model theory." Condensed Matter Physics 10, no. 4 (2007): 495. http://dx.doi.org/10.5488/cmp.10.4.495.

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Munaò, G., D. Costa, F. Saija, and C. Caccamo. "Simulation and reference interaction site model theory of methanol and carbon tetrachloride mixtures." Journal of Chemical Physics 132, no. 8 (2010): 084506. http://dx.doi.org/10.1063/1.3314296.

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Nishiyama, Katsura, Fumio Hirata, and Tadashi Okada. "Solute-structure dependence of solvation dynamics studied by reference interaction-site model theory." Journal of Chemical Physics 118, no. 5 (2003): 2279–85. http://dx.doi.org/10.1063/1.1532345.

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Kinoshita, Masahiro, Yuko Okamoto, and Fumio Hirata. "Peptide Conformations in Alcohol and Water: Analyses by the Reference Interaction Site Model Theory." Journal of the American Chemical Society 122, no. 12 (2000): 2773–79. http://dx.doi.org/10.1021/ja993939x.

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Freedman, Holly, and Thanh N. Truong. "Coupled reference interaction site model/simulation approach for thermochemistry of solvation: Theory and prospects." Journal of Chemical Physics 121, no. 5 (2004): 2187–98. http://dx.doi.org/10.1063/1.1760741.

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Thèses sur le sujet "Reference interaction site model theory"

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Kasahara, Kento. "Integral Equation Theories of Diffusion and Solvation for Molecular Liquids." Kyoto University, 2018. http://hdl.handle.net/2433/232056.

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Ten-no, Seiichiro. "Free energy of solvation for the reference interaction site model: Critical comparison of expressions." American Institute of Physics, 2001. http://hdl.handle.net/2237/7061.

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Sergiievskyi, Volodymyr. "Modelling of solvation thermodynamics using a combination of reference intercation site model theory and multi-grid numerical methods." Thesis, University of Strathclyde, 2012. http://oleg.lib.strath.ac.uk:80/R/?func=dbin-jump-full&object_id=18926.

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Solvation Free Energy (SFE) is a fundamental quantity in chemical physics. It describes solvation behavior of substances in liquid media and has many important applications in solution chemistry, biophysics, pharmaceutics, medicine, and environmental sciences. In many applications (for example, screening of drug-candidate databases in a drug-discovery process) it is important to have a fast and accurate method for solvation free energy calculation. In this thesis two new methods for fast and accurate SFE calculations are proposed. The methods combine the theoretical basis of the integral equat

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Aloi, Daniel Nicholas. "Development and verification of a mathematical model to investigate the effects of earth-surface-based multipath reflections at a differential global positioning system ground reference site." Ohio : Ohio University, 1999. http://www.ohiolink.edu/etd/view.cgi?ohiou1175264170.

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Skyner, Rachael Elaine. "Hydrate crystal structures, radial distribution functions, and computing solubility." Thesis, University of St Andrews, 2017. http://hdl.handle.net/10023/11746.

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Solubility prediction usually refers to prediction of the intrinsic aqueous solubility, which is the concentration of an unionised molecule in a saturated aqueous solution at thermodynamic equilibrium at a given temperature. Solubility is determined by structural and energetic components emanating from solid-phase structure and packing interactions, solute–solvent interactions, and structural reorganisation in solution. An overview of the most commonly used methods for solubility prediction is given in Chapter 1. In this thesis, we investigate various approaches to solubility prediction and so

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Chapitres de livres sur le sujet "Reference interaction site model theory"

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Jayaraman, Arthi. "Polymer Reference Interaction Site Model (PRISM) Theory and Molecular Simulation Studies of Polymer Nanocomposites." In Theory and Modeling of Polymer Nanocomposites. Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-60443-1_1.

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Balogh, Kata, and Rainer Osswald. "A Frame-Based Analysis of Verbal Particles in Hungarian." In Language, Cognition, and Mind. Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-50200-3_11.

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AbstractThe verbal particle in Hungarian raises a number of intriguing issues for any theory of the syntax-semantics interface. In this article, we aim at a formal account of the semantic contribution of various verbal particles in Hungarian and we show how the semantic representation of the clause can be compositionally derived. We will concentrate on the four frequent particles meg-, le-, el- and fel-. Our approach makes use of a formalized version of Role and Reference Grammar and the framework of decompositional frame semantics. In particular, we give a formal representation of the boundary-setting function of the verbal particle in terms of decompositional frames which builds on a scalar change analysis. We furthermore analyze the interaction of the particle with resultative adjectives and provide a formal model of how their syntactic representations drive their frame-semantic composition.

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Wang, Yingxu. "On the Cognitive Processes of Human Perception with Emotions, Motivations, and Attitudes." In Selected Readings on the Human Side of Information Technology. IGI Global, 2009. http://dx.doi.org/10.4018/978-1-60566-088-2.ch008.

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An interactive motivation-attitude theory is developed based on the Layered Reference Model of the Brain (LRMB) and the object-attributerelation (OAR) model. This paper presents a rigorous model of human perceptual processes such as emotions, motivations, and attitudes. A set of mathematical models and formal cognitive processes of perception is developed. Interactions and relationships between motivation and attitude are formally described in real-time process algebra (RTPA). Applications of the mathematical models of motivations and attitudes in software engineering are demonstrated. This work is a part of the formalization of LRMB, which provides a comprehensive model for explaining the fundamental cognitive processes of the brain and their interactions. This work demonstrates that the complicated human emotional and perceptual phenomena can be rigorously modeled and formally treated based on cognitive informatics theories and denotational mathematics.

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Carpio de los Pinos, Carmen, and Arturo Galán González. "Facilitating Accessibility: A Study on Innovative Didactic Materials to Generate Emotional Interactions with Pictorial Art." In The Science of Emotional Intelligence. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.97796.

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This research has been undertaken to establish criteria for the construction of didactic materials to be experienced through touch (using a three-dimensional model) and hearing (through the provision of an audio description of the chosen painting) to provide learning and emotions. Eleven experts examined the didactic tools in which the scene of the painting had been depicted, through the use of white plastic figures modeled using a 3D printer. The models had been positioned to accurately correspond with the reference painting, with an explanatory narration supplied as an audio recording. Each of the experts involved were asked the same open questions in interviews that were audio-recorded and later transcribed. This feedback was analyzed and eleven concerns for consideration were determined: 1. How the figures felt to touch 2. Modeling and placement of the figure, 3. Position of the character, 4. Size, 5. The accurate 3D depiction of the 2D image, 6. Perspectives or visual points of view of the scene, 7. Enough representation of the painting in the model, 8. Distribution of visual components within the scene, 9. Perceptual appraisals, 10. Size of the model, 11. Touch of the whole model. The results indicated that the size of the model and the figurines was appropriate for their function. The figurines felt pleasant to handle and adequately described the postures and placement. Suggestions for further improvements were including more figurines in the model and adding color (omitted in the test model) to belong an inclusive design.

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Singh, Shawren, and Paula Kotzé. "Development Methodologies and Users." In Encyclopedia of Human Computer Interaction. IGI Global, 2006. http://dx.doi.org/10.4018/978-1-59140-562-7.ch026.

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There are various development methodologies that are used in developing ISs, some more conventional than others. On the conventional side, there are two major approaches to systems development methodologies that are used to develop IS applications: the traditional systems development methodology and the object-oriented (OO) development approach. The proponents of HCI and interaction design propose life cycle models with a stronger user focus than that employed in the conventional approaches. Before the researcher looks at these approaches, he or she needs to ponder about the method of comparing and assessing the various methodologies. There are always inherent problems in comparing various development methodologies (The Object Agency, 1993). It is, in many instances, difficult to repeat the results of a methodology comparison with any accuracy. Since few (if any) of the comparisons cite page references indicating where a particular methodology comparison item (e.g., a term, concept, or example) can be found in the methodology under review, it is difficult, if not impossible, to verify the accuracy of these methodology comparisons. The researchers did not compare the methodologies step-by-step, but rather in terms of whether and when they address the human element. Researchers have to acknowledge that methodologies are always in a state of flux. In theory, one thing happens, and in practice the methodologies are modified to suit individual business needs.

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Fogarty, Michael J., and Jeremy S. Collie. "Toward Ecosystem-Based Fisheries Management." In Fishery Ecosystem Dynamics. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780198768937.003.0015.

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This concluding chapter builds on preceding chapters to offer thoughts on the challenges and opportunities in moving toward Ecosystem-based Fisheries Management (EBFM). The approach throughout the book has centered on describing fundamental building blocks that can be assembled in different ways to construct models to address specific management questions and issues. There is no one-size-fits-all approach or model that will be applicable under all circumstances. Rather, models must be tailored to meet specified objectives and matched with the data resources available in different regions. Certain fundamental attributes of EBFM frame the problem. EBFM is place-based, recognizes the centrality of interactions among the elements of the fishery ecosystem, and considers humans as an integral part of it. Recurrent themes, related to spatial management, maintaining ecosystem structure and function (balance), defining ecosystem reference points, and confronting the tradeoffs that are direct consequences of the deeply interconnected nature of fishery ecosystems, are addressed.

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Storz, Jay F. "Allosteric theory." In Hemoglobin. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198810681.003.0003.

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Chapter 3 provides a brief overview of allostery, the modulation of protein activity that is caused by an indirect interaction between structurally remote binding sites. In this mode of intramolecular regulatory control, the binding of ligand at a protein’s active site is influenced by the binding of another ligand at a different site in the same protein. This interaction at a distance is mediated by a ligation-induced transition between alternative conformational states. Hemoglobin is regarded as the “allosteric paradigm,” and the oxygenation-linked transition between alternative quaternary conformations provides a textbook example of how allostery works. This chapter reviews different theoretical models, such as the Monod-Wyman-Changeux “two-state” model, to explain the allosteric regulation of hemoglobin function.

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Sánchez-Franco, Manuel Jesús. "Extrinsic Plus Intrinsic Human Factors Influencing the Web Usage." In Human Computer Interaction. IGI Global, 2009. http://dx.doi.org/10.4018/978-1-87828-991-9.ch130.

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Researchers are confronted with a choice among models to explain Web acceptance and usage. Therefore, as Venkatesh et al. (2003) suggest, there is a need for a review and synthesis in order to progress toward a unified view of Web acceptance and usage. In this situation of development, a theoretical model based on technology acceptance (TAM) and flow, is proposed to describe the extrinsic and intrinsic motivations, respectively, for Web users. The aim of the research is thus (1) to investigate how well flow-model theory can be aligned with TAM and (2) to provide a relationship with the Web acceptance and its proper usage. Furthermore, better measures for predicting and explaining Web use will have greater practical value. Singular Web sites would like to assess user demand for new design ideas to facilitate electronic service quality and flow. Users would like to find a Web site leading to an enduring and cost-effective relationship.

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Singh, Shawren, and Paula Kotzé. "Development Methodologies and Users." In End-User Computing. IGI Global, 2008. http://dx.doi.org/10.4018/978-1-59904-945-8.ch023.

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There are various development methodologies that are used in developing ISs, some more conventional than others. On the conventional side, there are two major approaches to systems development methodologies that are used to develop IS applications: the traditional systems development methodology and the object-oriented (OO) development approach. The proponents of HCI and interaction design propose life cycle models with a stronger user focus than that employed in the conventional approaches. Before the researcher looks at these approaches, he or she needs to ponder about the method of comparing and assessing the various methodologies. There are always inherent problems in comparing various development methodologies (The Object Agency, 1993). It is, in many instances, difficult to repeat the results of a methodology comparison with any accuracy. Since few (if any) of the comparisons cite page references indicating where a particular methodology comparison item (e.g., a term, concept, or example) can be found in the methodology under review, it is difficult, if not impossible, to verify the accuracy of these methodology comparisons. The researchers did not compare the methodologies step-by-step, but rather in terms of whether and when they address the human element. Researchers have to acknowledge that methodologies are always in a state of flux. In theory, one thing happens, and in practice the methodologies are modified to suit individual business needs.

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Liddel, Peter. "Exploring Intercommunity Political Activity in Fourth-Century Greece." In Ancient Greek History and Contemporary Social Science. Edinburgh University Press, 2018. http://dx.doi.org/10.3366/edinburgh/9781474421775.003.0015.

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It might seem reasonable to take the view that the study of ancient Greek political behaviour could plausibly focus upon exchanges that went on inside the polis: after all, the word ‘politics’ derives from the Greek politika (‘polis affairs’). However, the concerns of ancient Greek polis-communities were not merely introspective: communities (regardless of size or military clout) were obliged to face the consequences of the decisions and activity of other communities. Human representatives of city-states performed necessary interactions with outsiders: they fought as soldiers, and staked political or ideological claims as ambassadors and politicians. On their return to their home communities, these individuals proclaimed to their audiences the significance of their activity away from home. Furthermore, the overlaps in social and cultural structure of different Greek city-states, as well as the existence of shared modes of decision-making, might lead us to anticipate the value of trans-community forms of political activity. At the heart of this question, therefore, is an overall debate about the degree of ‘unity’ of Greek political institutions and behaviour, a debate explored in this chapter with particular reference to the contested transferability of the decree (psephisma) in Greek inter-state politics of the fourth century.

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Actes de conférences sur le sujet "Reference interaction site model theory"

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Chong, Song-Ho, and Fumio Hirata. "Mode-coupling theory for molecular liquids based on the interaction-site model." In The 8th tohwa university international symposium on slow dynamics in complex systems. AIP, 1999. http://dx.doi.org/10.1063/1.58544.

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Kieffer, Suzanne, Luka Rukonic, Vincent Kervyn de Meerendré, and Jean Vanderdonckt. "Specification of a UX Process Reference Model towards the Strategic Planning of UX Activities." In 3rd International Conference on Human Computer Interaction Theory and Applications. SCITEPRESS - Science and Technology Publications, 2019. http://dx.doi.org/10.5220/0007693600740085.

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Pérez Arroyo, Carlos, Jérôme Dombard, Florent Duchaine, Laurent Gicquel, and Nicolas Odier. "Numerical Investigation of the Interaction Between Gas-Turbine Engine Components With Dynamic Mode Tracking." In ASME Turbo Expo 2021: Turbomachinery Technical Conference and Exposition. American Society of Mechanical Engineers, 2021. http://dx.doi.org/10.1115/gt2021-60087.

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Abstract Optimizing the design of aviation propulsion systems using computational fluid dynamics is essential to increase their efficiency and reduce pollutant as well as noise emissions. Nowadays, this design process is increasingly aided by computational fluid dynamic methods for which and with the adequate modeling approach it is possible to perform meaningful unsteady computations of the various components of a gas-turbine engine. However, these simulations are often carried out independently of each other and only share averaged quantities at the component interfaces minimizing the impact

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Zhang, Xiaoqin, and Ling Tian. "Numerical Simulation of Micro Air Vehicles With Membrane Wings." In 2007 First International Conference on Integration and Commercialization of Micro and Nanosystems. ASMEDC, 2007. http://dx.doi.org/10.1115/mnc2007-21265.

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Micro Air Vehicles (MAVs) have advantages of small size, low cost, flexibility and controllability etc., so they will be applied widely in military and civilian fields. They have obviously low Reynolds number aerodynamics, which is different from traditional aircrafts. In this paper, numerical simulation based on fluid-structure interaction for flexible wing MAVs is presented. Flexible wings are composed of carbon frames and covered with membrane skins. Because flexible wing MAVs easily deform in airflow, both structure model and fluid model should be built. The two models are connected by int

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Das, Kaushik, Awatef A. Hamed, and Debashis Basu. "Droplet Trajectories and Collection on Fan Rotor at Off-Design Conditions." In ASME Turbo Expo 2006: Power for Land, Sea, and Air. ASMEDC, 2006. http://dx.doi.org/10.1115/gt2006-91214.

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A numerical investigation is conducted to study water droplet collection on a high bypass turbofan engine booster rotor under different rotational speeds. An Eulerian-Lagrangian approach is used in formulating the flow and droplet governing equations in the rotating reference frame. A one-way interaction model is used to model the effects of momentum and energy exchange effects with the flow on the droplets as they travel through the rotor. Results are presented for the computed flow field, droplet trajectories, water collection efficiency and droplet exit mass and temperature profiles at 60%,

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Yang, Jianfeng, Handing Wang, Xiaoming Zhang, Bingchen Feng, Weijin Wang, and Zhao Wang. "Seismic Risk Analysis of the 380VAC Emergency Electrical Power Distribution Cabinets of a Nuclear Power Plant in China." In 2017 25th International Conference on Nuclear Engineering. American Society of Mechanical Engineers, 2017. http://dx.doi.org/10.1115/icone25-66548.

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According to the research of the operating principle, installation position and running environment of the 380VAC emergency electrical power distribution cabinets (Hereinafter referred to as electrical cabinets) of a nuclear power plant in China, there are three aspects caused by earthquake that seriously affect the safety of the electrical cabinets, including relay chatter, failure of electrical cabinet structure and spatial interactions. Relay chatter refers to contacts of the relay being changed during the period of strong shaking. It may lead to associated circuits malfunction and the equi

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Patkar, Aniket R., Srinivethan Rangasamy, Sreekanth Raghunath, and Vilas Kalamkar. "CFD Code Validation and Qualitative Study of Effects of Tip Clearance Variation on Performance of Transonic Axial Compressor Rotor." In ASME 2012 Gas Turbine India Conference. American Society of Mechanical Engineers, 2012. http://dx.doi.org/10.1115/gtindia2012-9571.

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The main objective of this work is the validation of Computational Fluid Dynamics (CFD) code used for analysis of transonic axial compressors. NASA Rotor 35 is used here as test case for validation. In this work, computations are performed using parallelized RANS code, to predict the transonic axial compressor rotor flow characteristics. Advection Upstream Splitting Method (AUSM) scheme has been used. A Multiple Frame of Reference approach has been used to model the rotor passage. Spalart-Allmaras turbulence model is used to model turbulence. Multiblock Structured mesh is used. Performance cha

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Choi, Hoyeon, Yong Gap Park, and Man Yeong Ha. "Numerical Study for Effect of Staggered Wire Electrodes in a Electrostatic Precipitator." In ASME-JSME-KSME 2019 8th Joint Fluids Engineering Conference. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/ajkfluids2019-4995.

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Abstract In this paper, a numerical model was developed to describe the wire-plate electrostatic precipitator, commonly called electronic air cleaners. Electrostatic precipitator have been widely used to control particulate pollutants, which adversely affect human health. In this model, the complex interactions between fluid dynamics, electric fields and particle dynamics are considered. Therefore different approach methods are used in this study for each field, Eulerian reference frame was used for the fluid flow field and the electric field, Lagrangian reference frame used for the particles

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Zhu, Xiu-yun, and Rong Pan. "Analyzing and Comparing the Floor Response Spectra of the NPP Based on Different Soil Dynamic Numerical Models." In 2013 21st International Conference on Nuclear Engineering. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/icone21-16627.

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The traditional soil dynamic impedance models, recommended by the main international seismic design codes of the nuclear power plant (NPP), are only expressed by a single parallel connection system of spring and dashpot which can not reflect the dynamic stiffness varying with excitation frequencies, and also can not simulate the cases of non-homogeneous site conditions. With the recent development of soil-structure interaction (SSI) analysis, based on the damping-solvent extraction method (DSEM) and the lumped parameter models recommended by seismic design codes of ASCE4-98,RCCG which are all

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Botros, K. K., B. J. Jones, and D. J. Richards. "Recycle Dynamics During Centrifugal Compressor ESD, Start-Up and Surge Control." In 1996 1st International Pipeline Conference. American Society of Mechanical Engineers, 1996. http://dx.doi.org/10.1115/ipc1996-1903.

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Recycle systems are important components in the operation of centrifugal compressor stations. They are essential during a start-up operation, for surge protection and for emergency shutdown (ESD). These operations are inherently dynamic where interactions between equipment, control and gas flow occur in a complex manner with the associated risk of compressor surge. Of particular importance are the effects of recycle system capacity, the recycle valve characteristics, check valve dynamic behavior, piping geometry and capacitance around the compressor unit, and the performance characteristics of

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