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computerized simulation AND FITTING OF SINGLET-TRIPLET SPECTRA OF ORTHORHOMBIC ASYMMETRIC TOPS - THEORY AND EXTENSIONS TO MOLECULES WITH LARGE MULTIPLET SPLITTINGS

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JOURNAL OF CHEMICAL PHYSICS 1995年第13期103卷 5343-5356页

作者： JUDGE, RH KORALE, AA YORK, JJ JOO, DL CLOUTHIER, DJ MOULE, DC UNIV KENTUCKY DEPT CHEMLEXINGTONKY 40506 BROCK UNIV DEPT CHEMST CATHARINESON L2S 3A1CANADA

Motivated by our recent finding that the singlet-triplet bands of selenoformaldehyde involve an upper state with large zero field splittings, we have extended the theory and written a program for predicting and fitting such rotationally resolved spectra. Triplet state matrix elements for a case (A) basis have been developed;including corrections for centrifugal and spin-centrifugal distortion. The full Hamiltonian matrix has been symmetry adapted, simplifying the problem to four individual matrices of approximately equal size for molecules of orthorhombic symmetry. Diagonalization of these matrices yields triplet state energies that are in agreement with previous treatments using a basis in which the spin splittings are small relative to the rotational intervals. Methods have been developed for sorting the eigenvalues and assigning quantum labels regardless of the magnitude of the spin splittings. The calculation of the relative intensities of the rotational lines, within a band has been programmed using transition moment matrix elements from the literature. The selection rules for various upper state symmetries have been developed in a form useful for the analysis of spectra. Band contour predictions of spectra for various coupling cases have been presented. (C) 1995 American Institute of Physics.

关键词： AB INITIO CALCULATIONS BAND SPECTRA AMPLITUDES computerized simulation MATRIX ELEMENTS POLYATOMIC MOLECULES ROTATIONAL STATES SELECTION RULES

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computerized simulation IN SOCIAL-SCIENCE - A PERSONAL RETROSPECTIVE

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simulation & GAMING 1994年第4期25卷 477-487页

作者： GARSON, D N CAROLINA STATE UNIV COLL HUMANITIES & SOCIAL SCIBOX 8101RALEIGHNC 27695 USA

Social science computerized simulation is the subject both of great pessimism and great optimism. The case for each viewpoint is explored, emphasizing highlights of the past decade. In a concluding section, three forces that may further the diffusion of computerized simulation in social science are outlined: hypertext and hypermedia, graphical user interfaces and scientific visualization, and artificial intelligence and expert systems.

关键词： ACADEMIC COMPUTING computerized simulation EXPERT SYSTEMS GRAPHICAL USER INTERFACE HYPERTEXT MODELING SOCIAL SCIENCE

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computerized simulation OF THERMODYNAMICS FOR MOLTEN LiF-KF SOLUTION BY MONTE CARLO METHOD

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Acta Metallurgica Sinica(English Letters) 1992年第8期5卷 145-148页

作者： XU Chi JIANG Naixiong CHEN Nianyi Shanghai Institute of Metallurgy,Academia Sinica,Shanghai,China

The structure and behaviour of LiF-KF solution,as a typical common-anion system,has been simulated by Monte Carlo *** calculation of partial radial distribution function of ions,heat of mixing and potential energy distribution shows that the average distance be- tween Li^+ and F^- ions will significantly narrow after mixing of molten LiF and *** is very similar to the lean-on-one-side effect in molten LiF-KCl *** calculated heat of mixing is in fair agreement with the measured *** dominant source of the energy of mixing may be that the decrease of the repulsion energy between cations,the decrease of the attraction energy between cations and anions,and the decrease of the repulsion energy be- tween anions.

关键词： molten salt Monte Carlo method computerized simulation thermodynamic property LiF-KF system

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computerized simulation of the Structure of Molten DyF_3-LiF System

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Journal of Rare Earths 1993年第3期11卷 170-173页

作者：徐驰刘健陈念贻李洁唐定骧 Shanghai Institute of Metallurgy Academia sinicaShanghai 200050China Changchun Institute of Applied Chemistry Academia sinicaChangchun 130022China

The structure of molten DyF_3-LiF system has been simulated by Monte Carlo *** radial distribution functions(RDFs)and the local structure have been *** is concluded that F^- ions distribute closely around Dy^(3+) *** exist some fissures and holes between F^- ions and Li^+ ions. There are mainly two kinds of ionic types:the complex ions like DyF_n^(3-n) clusters with the central Dy^(3+) ions (the main ionic clusters are octahedral complex ions like DyF_6^(3-))and the“free”Li^+ ***,some complex ions like DyF_n^(3-n) clusters are connected to one another by flourine-bridge,forming more compli- cated ionic clusters like Dy_m^(3m-n) F_*** calculating the potential energies of all types of ions,it is concluded that Li^+ ions have the highest potential energy in the molten system,which are current-carrying ions in the electrolytic conductance.

关键词： Rare-Earth flouride Molten salt computerized simulation Monte Carlo method Local structure

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computerized simulation of Structure of NaAIO_2 Melt

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Journal of Materials Science & Technology 1993年第1期9卷 65-67页

作者： Chi XU Ming LI Nianyi CHEN Shanghai Institute of Metallurgy,Academia Sinica,Shanghai,200050,China

The structure of NaAlO_2 melt has been studied by computerized simulation using Monte Carlo *** radial distribution functions and Local structure of this melt are *** has been found that NaAlO_2 melt contains ionic cl... 详细信息

关键词： computerized simulation N_aAlO_2 melt Monte Carlo method

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computerized simulation OF MOLTEN SALT SOLUTION OF Li,KF,Cl SYSTEM BY MOLECULAR DYNAMIC METHOD

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Acta Metallurgica Sinica(English Letters) 1990年第10期3卷 221-225页

作者： SHAO Jun Shanghai University of Science and Technology,Shanghai,ChinaXU Hua CHEN Nianyi Shanghai Institute of Metallurgy,Academia Sinica,Shanghai,China SHAO Jun Associate Professor,Dept.of Chemistry,Shanghai University of Science and Technology,Shanghai 201800,China

The structure and properties of molten salt solution o J Li,K|F,Cl system have been investiged by computerized simulation of molecular dynamic *** partial RDF,the partial molar energy of mixing and the diffusion coeffients of Li^+,K^+,F^- and Cl^- have been calculated. The results are in agreement with the experimental *** regularities of the distribution of ions and mieroscopic holes are discussed based on the results of computerized simulation.

关键词： alkali halide molten salt molecular dynamic method computerized simulation

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Social and utilitarian considerations for allocating organs within a national organ sharing system: A computerized simulation model for policy decision-making

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ISRAEL MEDICAL ASSOCIATION JOURNAL 2003年第9期5卷 618-621页

作者： Shabtai, EL Ben-Haim, M Rosin, D Kuriansky, J Gazit, E Ayalon, A Shabtai, M Chaim Sheba Med Ctr Dept Surg & Transplant IL-56521 Tel Hashomer Israel Chaim Sheba Med Ctr Tissue Typing Lab IL-56521 Tel Hashomer Israel Tel Aviv Univ Sackler Fac Med Ramat Aviv Israel Tel Aviv Sourasky Med Ctr Biostat Unit Tel Aviv Israel

Background: An organ-sharing system should achieve fairness and optimal graft longevity. Balancing between social and utilitarian considerations is a sensitive ethical, public and medical issue that requires a means to examine the consequence of any allocation policy or planned changes thereof. Objective: To evaluate the performance and applicability of a computerized simulation model by examining the impact of two opposing organ allocation policies (social or utilitarian) on predicted organ distribution regarding age, waiting time, recipient sensitization measured by panel reactive antibody level, and overall donor-recipient tissue matching (measured by the number of HLA antigen mismatches). Methods: Using a computerized simultation model, virtual donors and recipients were emulated and organs were allocated according to either social algorithms or utilitarian policies. The resulting number of HLA mismatches, PRA, age, and waiting time distributions were compared between allocation strategies. Results: Simulating allocation of 7,000 organs to 17,000 candidate recipients and implementing social policies yielded donors-recipients compatibilty comparable to utilitarian policies (0-1 mm: 19.4% vs. 28%) while allocating 66.7% of organs to long waiters (>48 months). Conclusion: This computerized simulation model is a valuable tool for decision-makers establishing or modifying organ allocation policies.

关键词： organ allocation renal transplantation computerized simulation cross-reacting groups

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Live or computerized simulation of clinical encounters: Do clinicians work up patient cases differently?

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MEDICAL INFORMATICS AND THE INTERNET IN MEDICINE 2006年第1期31卷 1-8页

作者： Nendaz, Mathieu R. Ponte, Belen Gut, Anne M. Perrier, Arnaud Louis-Simonet, Martine Junod, Alain F. Vu, Nu V. Univ Hosp Geneva Med Clin 1 Dept Internal Med CH-1211 Geneva 14 Switzerland Univ Geneva Fac Med Unit Dev & Res Med Educ Geneva Switzerland

Computer simulation of clinical encounters is increasingly used in clinical settings to train patient work-up. The aim of this prospective, controlled study was to compare the characteristics of data collection and diagnostic exploration of physicians working up cases with a standardized patient and in a computerized simulation. Six clinicians of different clinical experience in internal medicine worked up three cases with a standardized patient and through a computer simulation allowing free inquiry. After each encounter, we asked the subjects to justify the information collected and to comment on their working diagnoses. The characteristics of data collected and working diagnoses generated were assessed and compared, according to the simulation method used. In the computer simulation, physicians limited their data collection and focused earlier and more specifically on information and working diagnoses with high levels of relevance. They reached a similar diagnostic accuracy and made decisions of a similar relevance. Computer simulation with a free-inquiry approach reproduces the data collection and the diagnostic exploration observed in a standardized-patient simulation and promotes an early collection of relevant data. Its contribution to extend the competence of learners in clinical settings should be further evaluated.

关键词： live simulation computerized simulation clinical encounters clinicians patient cases clinical reasoning

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Three-dimensional analysis of acute plastic bowing deformity of ulna in radial head dislocation or radial shaft fracture using a computerized simulation system

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JOURNAL OF SHOULDER AND ELBOW SURGERY 2012年第12期21卷 1644-1650页

作者： Kim, Eugene Moritomo, Hisao Murase, Tsuyoshi Masatomi, Takashi Miyake, Junichi Sugamoto, Kazuomi Sungkyunkwan Univ Sch Med Dept Orthopaed Surg Kangbuk Samsung Hosp Seoul South Korea Osaka Univ Grad Sch Med Dept Orthopaed Surg Suita Osaka 5650871 Japan Yukioka Hosp Dept Orthopaed Surg Osaka Japan

Background: Little 3-dimensional biomechanical investigation of plastic bowing deformity of the ulna has been reported, and the purpose of this study was to conduct such an investigation to elucidate mechanisms of injury and appropriate treatments. Methods: Ten cases of traumatic plastic deformity of the ulna in pediatric patients, 4 with chronic radial head dislocations (Monteggia equivalent) and 6 with malunited radial shaft fractures, were analyzed for rotational deformities in the axial plane and bending deformities in the sagittal and coronal planes in Euler angle space by use of a 3-dimensional computerized simulation system with a markerless registration technique. Results: Deformed ulnae with radial head dislocations had 18.7 degrees +/- 17.4 degrees of external rotation in the axial plane and 10.4 degrees +/- 7.0 degrees of extension in the sagittal plane whereas those with malunited radial shaft fractures had 12.5 degrees +/- 12.7 degrees of internal rotation and 6.3 degrees +/- 5.6 degrees of flexion displacement compared with mirror images of the opposite ulnae. Absolute values of rotational deformities in both groups were larger than those of sagittal and coronal bending deformities. Discussion: Most major traumatic plastic bowing deformities of the ulna involved rotation rather than bending. External rotational stress on the ulna is suspected to cause radial head dislocation, and internal rotational stress results in radial shaft fracture during falls onto outstretched arms. Therefore the correction of rotational deformities of the ulna should be considered in the treatment of chronic radial head dislocations and malunited radial shaft fractures. Level of evidence: Basic Science, Anatomic Study, Imaging. (C) 2012 Journal of Shoulder and Elbow Surgery Board of Trustees.

关键词： computerized simulation plastic bowing deformity radial head dislocation radial shaft fracture 3-dimensional ulna

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The computerized simulation Software Development of the Bidirectional Pneumatic Hammer

The Computerized Simulation Software Development of the Bidi...

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International Conference on Civil Engineering and Transportation (ICCET 2011)

作者： Xiong, Qingshan Ye, Yongsheng Liu, Shuangliang Li, Jia Kong, Fanjiu Yangtze Univ Coll Petr Engn Jinzhou 434023 Hubei Peoples R China

ISBN: (纸本)9783037852422

During the construction for solving geological hazard of landslide, there often existed the accidents of sticking pipe and burying drilling caused by borehole collapse. It resulted that drilling tool couldn't be pulled out, and scraped the drilling tool and borehole. So it was necessary to research a kind of pneumatic hammer which could realize drilling at normal work, and push out the drilling tool by reverse impact when the formation collapse caused sticking pipe and bury drilling. In order to research profoundly the pneumatic hammer work mechanism and describe piston movement laws in detail, physical model was established according to the actual conditions, finite difference method was adopted, thermodynamics and kinematics were applied. Using object-oriented programming, the bidirectional pneumatic hammer software was developed whose integrated development environment was VB. The software could calculate acceleration, velocity, displacement, pressure, temperature of the front and back air chamber at any time and the operating performance parameters of the pneumatic hammer. Not only the bidirectional pneumatic hammer, but also the unidirectional pneumatic DTH hammer and the no-dig impactor were designed by the software.

关键词： Pneumatic Hammer Bidirectional Impact computerized simulation Software

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