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THEORETICAL ESTIMATE OF THE ENTHALPY OF FORMATION OF HSO AND THE HSO SOH ISOMERIZATION ENERGY

JOURNAL OF PHYSICAL CHEMISTRY 1993年第1期97卷 18-19页

作者： XANTHEAS, SS DUNNING, TH Theory Modeling and Simulation Molecular Science Research Center Pacific Northwest Laboratory Richland WA 99352 United States

The enthalpy of formation of HSO is estimated to be -5.4 +/- 1.3 kcal/mol through a series of multireference configuration interaction (MR-CI) calculations that systematically expand the orbital basis set. The estimated value of DELTAH(f)degrees suggests that HSO may well be involved in a catalytic cycle that depletes ozone in the atmosphere. In contrast to all earlier theoretical studies, the computed energy difference between the HSO and SOH isomers is estimated to be 5.4 kcal/mol, with the HSO isomer being more stable.

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Generating inspiration for multi-agent simulation design by q-learning

Generating inspiration for multi-agent simulation design by ...

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Multi-Agent Logics, Languages, and Organisations Federated Workshops 2010, MALLOW 2010

作者： Junges, Robert Klügl, Franziska Modeling and Simulation Research Center Örebro University Sweden

One major challenge in developing multi-agent simulations is to find the appropriate agent design that is able generating the intended overall phenomenon respectively dynamics, but does not contain unnecessary details. In this paper we suggest to use agent learning for supporting the development of an agent model: The modeler defines the environmental model and the agent interfaces. Using rewards capturing the intended agent behavior, Reinforcement Learning techniques can be used for learning the rules that are optimally governing the agent behavior. However, for really being useful in a modeling and simulation context, a human modeler must be able to review and understand the outcome of the learning. We propose to use additional forms of learning as post-processing step for supporting the analysis of the learnt model. We test our ideas using a simple evacuation simulation scenario.

关键词： Reinforcement learning

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STRUCTURES OF ANION WATER CLUSTERS - H-(H2O)N, N = 1-3

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JOURNAL OF PHYSICAL CHEMISTRY 1992年第19期96卷 7505-7506页

作者： XANTHEAS, SS DUNNING, TH Theory Modeling and Simulation Molecular Science Research Center Pacific Northwest Laboratory Richland WA 99352 United States

The structures of hydride ion-water clusters with up to three water molecules have been computed using accurate ab initio techniques. The water molecules are not distributed symmetrically around the anion. Rather, they cluster on one side of the anion so as to retain a measure of hydrogen bonding. The calculated binding energies (including zero-point energies) for successive addition of water molecules to the hydride ion are 17.4, 14.8, and 13.7 kcal/mol.

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Potassium homeostasis and signalling: from the whole plant to the subcellular level

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Quantitative Plant Biology 2025年 6卷 e13-e13页

作者： Wegner, Lars H. Pottosin, Igor Dreyer, Ingo Shabala, Sergey International Research Center for Environmental Membrane Biology School of Agriculture and Bioengineering Foshan University Foshan China Centro Universitario de Investigaciones Biomédicas Universidad de Colima Colima Mexico Electrical Signaling in Plants (ESP) Laboratory Center of Bioinformatics Simulation and Modeling (CBSM) Faculty of Engineering Universidad de Talca Talca Chile School of Biological Science University of Western Australia Crawley WA Australia

Potassium is an essential macronutrient required for plant growth and development. Over the recent decade, an important signalling role of K+ has emerged. Here, we discuss some aspects of such signalling at the variou... 详细信息

Potassium is an essential macronutrient required for plant growth and development. Over the recent decade, an important signalling role of K⁺ has emerged. Here, we discuss some aspects of such signalling at the various levels of plant functional organisation. The topic covered include: (1) mechanisms of long-distant K⁺ transport in the xylem and phloem and the molecular identity and regulation of K⁺ loading and unloading into plant vasculature;(2) essentiality and physiological roles of K⁺ cycling between shoots and roots;(3) plant sensing and signalling of low K⁺;(4) maintenance of K⁺ homeostasis at the cellular level;(5) stress-induced modulation of cytosolic K⁺ as a signal in plant adaptive responses to hostile environment;(6) stress-specific K⁺ signatures and mechanisms of their decoding by regulation of purine metabolism and H⁺-ATPase activity;(7) cytosolic K⁺ loss as a metabolic switch and a regulator of autophagy;and (8) vacuolar K⁺ transport and sensing. © 2025 The Author(s). Published by Cambridge University Press in association with John Innes Centre.

关键词： autophagy long-distance transport metabolic switch programmed cell death stress response

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THE STRUCTURE OF THE WATER TRIMER FROM ABINITIO CALCULATIONS

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JOURNAL OF CHEMICAL PHYSICS 1993年第10期98卷 8037-8040页

作者： XANTHEAS, SS DUNNING, TH Theory Modeling and Simulation Molecular Science Research Center Pacific Northwest Laboratorya) Richland Washington 99352

The first fully optimized structure of the water trimer at the MP2 level of theory is reported. It corresponds to a cyclic chiral structure in which all O-O separations are equal to 2.80 angstrom, the O(alpha)H ... O(beta) hydrogen bonds are nonlinear, and two of the terminal hydrogens lie on one side of the O-O-O plane and the third lies on the other. This structure is in qualitative agreement with that reported recently by Pugliano and Saykally [Science 257, 1937 (1992)]. However, the calculations predict the O-O separations to be substantially shorter than those used to fit the far-infrared vibration-rotation-tunneling spectrum. Nonetheless, the computed structure reproduces the measured rotational constants of (D2O)3;the errors are < 1% for A and B and 6% for C An energy analysis yields a three-body term of 2.3 kcal/mol (approximately 15% of D(e) with respect to three isolated water molecules).

关键词： WATER POLYATOMIC MOLECULES AB INITIO CALCULATIONS OPTIMIZATION HYDROGEN BONDS THREE?BODY PROBLEM MOLECULAR STRUCTURE BINDING ENERGY

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Agent-based modeling and simulation

Agent-based modeling and simulation

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作者： Klügl, Franziska Bazzan, Ana L. C. Örebro University Multiagent Simulation Group Modeling and Simulation Research Center Sweden Brazil

How is it possible that a whole ancient civilization disappeared? Was this caused by climate changes? What type of recruitment strategy among social insects is best adapted to their particular environment? How much time does it take to evacuate an airport if people have limited perception caused by smoke as well as restricted mobility? What if many of these people travel in groups or families? How long does it take for commuters to reach their destinations if an important arterial in the Los Angeles area is closed? These are the kind of questions that can be and are answered by agent-based modeling and simulation (ABMS). In this paradigm, simulated human beings or animals are modeled as agents, interacting with some of their peers as well as with their environment. The environment, as in many multiagent systems, plays a key role and must therefore be carefully taken into account. For instance, passengers seeking to leave the airport just mentioned try to find the shortest way to an exit, which may be partially hindered by debris. These are only some examples of scenarios - also characterized as complex adaptive systems - that can be investigated using ABMS. The core idea here is to use simulated agents for producing a phenomenon that shall be analyzed, reproduced, or predicted. This generative, bottom-up nature of modeling and simulation provides great potential for dealing with problems in which conventional modeling and simulation paradigms have difficulties capturing the core features of the original system. In what follows, this particular modeling and simulation paradigm, its concept, properties, and application are introduced and discussed. To this end, concepts about modeling and simulation in general, and about ABMS in particular, are introduced and discussed in the next two sections. Then, some popular environments for ABMS are briefly presented. Applications and case studies are then discussed. We remark that, due to lack of space, we have opted to focus o

关键词： Multi agent systems

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Solder Joint Formation simulation and Component Tombstoning Prediction during Reflow

Solder Joint Formation Simulation and Component Tombstoning ...

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ASME 1997 International Mechanical Engineering Congress and Exposition, IMECE 1997 - Manufacturing Science and Engineering

作者： Wu, Xiaohua Dou, Xinyu Yeh, Chao-Pin Waytt, Karl Applied Simulation and Modeling Research Corporate Software Center Motorola Inc

ISBN: (纸本)9780791826782

The failure of electrical devices associated with solder joints has become one of the most critical reliability issues fix' surface-mounted devices. Solder joint reliability performance has been found to be highly dependent on the solder joint configuration, which, in turn, is governed by bond pad size, alloy material, and leadframe structure, as well as solder reflow characteristics. To investigate Tombstone effect causing solder joint failure during leadless component reflow process, this work has focused on 1) developing numerical model for the simulations of the solder joint formation during the reflow process;2) determining possibility that a tombstone effect fix the leadless component may occur by analyzing the force and torque in the problem. Using this methodology, the Tombstone effect associated with different pad geometry configurations has been analyzed though the application of the software tool Surface Evolver. simulations show that the tombstoning is very sensitive to pad/component geometry design, solder surface tension, paste volume, wetting area and wetting angle. This model simulation can be used to determine optimal solder paste volume, pad geometry configurations and solder material for avoiding Tombstone effect. © 1997 American Society of Mechanical Engineers (ASME). All rights reserved.

关键词： Geometry

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Neuron simulation;Simulating Neuron through Agent Based modeling 15

Neuron Simulation;Simulating Neuron through Agent Based Mode...

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15th International Conference on Smart Cities: Improving Quality of Life Using ICT and IoT, HONET-ICT 2018

作者： Nadeem, Sadaf Riasat, Tuba Abid, Javaria Osama, Rana Muhammad Center for Research in Modeling and Simulation National National University of Science and Technology Pakistan

ISBN: (纸本)9781538683545

In this era of technology, as technology is making progress day by day, Information and Communication Technologies (ICTs) is playing a vital role in improving healthcare by providing new and efficient solutions as people are trying to solve complex problems with simplified and human friendly frameworks. One of the most complex creations of God in which science is always interested is the complex structure and working of brain which is the control unit of the whole body. Scientists have done a lot of work in describing the working and different behaviors of the brain by doing physical experiments but now the directions of their aims are diverting to the third branch of science i.e. simulating the brain. The aim of our research like other neuro-researchers is to model and simulate the brain from a different point of view to understand its behavior. Our work will contribute to give a new dimension to simulate the building blocks of brain system i.e. neurons and their interaction with each other with respect to its constituents to develop more understanding in a natural manner. © 2018 IEEE.

关键词： Neurons

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DEVELOPMENT OF NONADDITIVE INTERMOLECULAR POTENTIALS USING MOLECULAR-DYNAMICS - SOLVATION OF LI+ AND F- IONS IN POLARIZABLE WATER

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JOURNAL OF CHEMICAL PHYSICS 1992年第9期96卷 6970-6977页

作者： DANG, LX Theory Modeling and Simulation Molecular Science Research Center Pacific Northwest Laboratory P.O. Box 999 Richland Washington 99352

Nonadditive intermolecular potentials for ion-H2O and ion-(H2O)2 complexes (ion = Li+ and F-) were derived using molecular-dynamics methods. The successive H2O binding energies and structural properties of Li+ (H2O)n and F-(H2O)n (n = 3-6) clusters, including simulations of aqueous ionic solutions, were examined using these potential parameters. The results reproduce well-observed solvation enthalpies as well as structural properties for these ions. For n < 5, water molecules distributed almost symmetrically around the Li+ ion, while water molecules preferred to cluster on the same side of the F- ion. These features are in agreement with earlier Monte Carlo, molecular dynamics, and molecular mechanics studies on similar systems. We studied the relationships between ionic clusters and bulk simulations by comparing structural properties for these simulations. In many cases, we found these properties were quite similar. These results provide valuable information in understanding the relationships between ionic clusters and solution chemistry.

关键词： ATOMIC CLUSTERS INTERMOLECULAR FORCES MOLECULES DYNAMICS SOLVATION LITHIUM IONS CATIONS FLUORINE IONS ANIONS WATER POLARIZABILITY COMPLEXES BINDING ENERGY STRUCTURE FACTORS AQUEOUS SOLUTIONS ENTHALPY ION PAIRS CHEMISTRY SOLUTIONS

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Flight Mechanics of a Supersonic Projectile: A Parametric Investigation 21

Flight Mechanics of a Supersonic Projectile: A Parametric In...

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21st International Bhurban Conference on Applied Sciences and Technology, IBCAST 2024

作者： Rafay, Abdul Maqsood, Adnan National University of Sciences & Technology Research Center for Modeling & Simulation Islamabad44000 Pakistan

ISBN: (纸本)9798331516680

The stability coefficients and derivatives are used to determine a vehicle's motion and are considered critical for the design of flight vehicles. In this research, the dynamic pitch derivatives of an axisymmetric projectile prototype are examined using Computational Fluid Dynamics (CFD). For this purpose, a methodology is established by validating two test cases and then applied to a newly designed prototype. The dynamic damping derivatives are calculated using the forced oscillation approach. The pitch damping coefficients are simulated for angles of attack from 0° to 20°. A decent agreement is observed between the CFD and experimental data. The test cases are also analyzed through DATCOM for comparative analysis. A conceptual projectile geometry is designed and evaluated at a Mach number of 1.5. A parametric analysis is also conducted for the variation of Mach number and reduced pitch rate on pitch damping coefficients for the conceptual geometry. This study establishes the use of CFD to determine fast and consistent estimates for the aerodynamic stability parameters. © 2024 IEEE.

关键词： Computational fluid dynamics

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