Codes for solving three dimensional linear elastostatic problems using constant boundary elements while ignoring body forces

Three codes, that can solve three dimensional linear elastostatic problems using constant boundary elements while ignoring body forces, are provided here. The file 'bemconst.m' contains a MATLAB code for solving three dimensional linear elastostatic problems using constant boundary elements while ignoring body forces. The file 'bemconst.f90' is a Fortran translation of the MATLAB code contained in the file 'bemconst.m'. The file 'bemconstp.f90' is a parallelized version of the Fortran code contained in the file 'bemconst.f90'. The file 'inbem96.txt' is the input file for the Fortran codes contained in the files 'bemconst.f90' and 'bemconstp.f90'. Author hereby declares that the present codes are the original works of the author. Further, author hereby declares that any of the present codes, in full or in part, is not a translation or a copy of any of the existing codes written by someone else. Author's institution (Indian Institute of Science) has informed the author in writing that the institution is not interested in claiming any copyright on the present codes. Author is hereby distributing the present codes under the MIT License; full text of the license is included in each of the files that contain the codes.

PICES-GLOBEC International Program on Climate Change and Carrying Capacity

EXECUTIVE SUMMARY WORKSHOP OVERVIEW Introduction Goals and objectives of the workshop Organizing committee, participants, sponsors and venue Workshop activity NEMURO.FISH COUPLED WITH A POPULATION DYNAMICS MODEL (SAURY) Introduction One cohort case with no reproduction Two (overlapping) cohort scenario with no reproduction Two-cohort case with no reproduction and body size-dependent mortality Two-cohort case with reproduction and KL-dependent mortality Conclusions and future perspectives LAGRANGIAN MODEL OF NEMURO.FISH Tasks and members Description of model and preliminary results Future tasks COUPLING NEMURO TO HERRING BIOENERGETICS Overview Details of the NEMURO_Herring model Example simulation of NEMURO_Herring Future plans REFERENCES APPENDICES Workshop participants Workshop schedule Lagrangian model (FORTRAN program) (55 page document)

PICES-GLOBEC International Program on Climate Change and Carrying Capacity: Report of 2001 BASS/MODEL, MONITOR and REX Workshops, and the 2002 MODEL/REX Workshop

Table of Contents [pdf, 0.22 Mb] Executive Summary [pdf, 0.31 Mb] Report of the 2001 BASS/MODEL Workshop [pdf, 0.65 Mb] To review ecosystem models for the subarctic gyres Report of the 2001 MONITOR Workshop [pdf, 0.7 Mb] To review ecosystem models for the subarctic gyres Workshop presentations: Sonia D. Batten PICES Continuous Plankton Recorder pilot project Phillip R. Mundy GEM (Exxon Valdez Oil Spill Trustee Council`s "Gulf Ecosystem Monitoring" initiative) and U.S. GOOS plans in the North Pacific Ron McLaren and Brian O`Donnell A proposal for a North Pacific Action group of the international Data Buoy Cooperation Panel Gilberto Gaxiola-Castrol and Sila Najera-Martinez The Mexican oceanographic North Pacific program: IMECOCAL Sydney Levitus Building global ocean profile and plankton databases for scientific research Report of the 2001 REX Workshop [pdf, 1.73 Mb] On temporal variations in size-at-age for fish species in coastal areas around the Pacific Rim Workshop presentations: Brian J. Pyper, Randall M. Peterman, Michael F. Lapointe and Carl J. Walters [pdf, 0.33 Mb] Spatial patterns of covariation in size-at-age of British Columbia and Alaska sockeye salmon stocks and effects of abundance and ocean temperature R. Bruce MacFarlane, Steven Ralston, Chantell Royer and Elizabeth C. Norton [pdf, 0.4 Mb] Influences of the 1997-1998 El Niño and 1999 La Niña on juvenile Chinook salmon in the Gulf of the Farallones Olga S. Temnykh and Sergey L. Marchenko [pdf, 0.5 Mb] Variability of the pink salmon sizes in relation with abundance of Okhotsk Sea stocks Ludmila A. Chernoivanova, Alexander N. Vdoven and D.V. Antonenko [pdf, 0.3 Mb] The characteristic growth rate of herring in Peter the Great Bay (Japan/East Sea) Nikolay I. Naumenko [pdf, 0.5 Mb] Temporal variations in size-at-age of the western Bering Sea herring Evelyn D. Brown [pdf, 0.45 Mb] Effects of climate on Pacific herring, Clupea pallasii, in the northern Gulf of Alaska and Prince William Sound, Alaska Jake Schweigert, Fritz Funk, Ken Oda and Tom Moore [pdf, 0.6 Mb] Herring size-at-age variation in the North Pacific Ron W. Tanasichuk [pdf, 0.3 Mb] Implications of variation in euphausiid productivity for the growth, production and resilience of Pacific herring (Clupea pallasi) from the southwest coast of Vancouver Island Chikako Watanabe, Ahihiko Yatsu and Yoshiro Watanabe [pdf, 0.3 Mb] Changes in growth with fluctuation of chub mackerel abundance in the Pacific waters off central Japan from 1970 to 1997 Yoshiro Watanabe, Yoshiaki Hiyama, Chikako Watanabe and Shiro Takayana [pdf, 0.35 Mb] Inter-decadal fluctuations in length-at-age of Hokkaido-Sakhalin herring and Japanese sardine in the Sea of Japan Pavel A. Balykin and Alexander V. Buslov [pdf, 0.4 Mb] Long-term variability in length of walley pollock in the western Bering Sea and east Kamchtka Alexander A. Bonk [pdf, 0.4 Mb] Effect of population abundance increase on herring distribution in the western Bering Sea Sergey N. Tarasyuk [pdf, 0.4 Mb] Survival of yellowfin sole (Limanda aspera Pallas) in the northern part of the Tatar Strait (Sea of Japan) during the second half of the 20th century Report of the 2002 MODEL/REX Workshop [pdf, 1.2 Mb] To develop a marine ecosystem model of the North Pacific Ocean including pelagic fishes Summary and Overview [pdf, 0.4 Mb] Workshop presentations: Bernard A. Megrey, Kenny Rose, Francisco E. Werner, Robert A. Klumb and Douglas E. Hay [pdf, 0.47 Mb] A generalized fish bioenergetics/biomass model with an application to Pacific herring Robert A. Klumb [pdf, 0.34 Mb] Review of Clupeid biology with emphasis on energetics Douglas E. Hay [pdf, 0.47 Mb] Reflections of factors affecting size-at-age and strong year classes of herring in the North Pacific Shin-ichi Ito, Yutaka Kurita, Yoshioki Oozeki, Satoshi Suyama, Hiroya Sugisaki and Yongjin Tian [pdf, 0.34 Mb] Review for Pacific saury (Cololabis saira) study under the VENFISH project lexander V. Leonov and Gennady A. Kantakov [pdf, 0.34 Mb] Formalization of interactions between chemical and biological compartments in the mathematical model describing the transformation of nitrogen, phosphorus, silicon and carbon compounds Herring group report and model results [pdf, 0.34 Mb] Saury group report and model results [pdf, 0.46 Mb] Model experiments and hypotheses Recommendations [pdf, 0.4 Mb] Achievements and future steps Acknowledgements [pdf, 0.29 Mb] References [pdf, 0.32 Mb] Appendix 1. List of Participants [pdf, 0.32 Mb] Appendices 2-5. FORTRAN codes [pdf, 0.4 Mb] (Document pdf contains 182 pages)

User’s Guide to ADMB2R: A Set of AD Model Builder Output Routines Compatible with the R Statistics Language

ADMB2R is a collection of AD Model Builder routines for saving complex data structures into a file that can be read in the R statistics environment with a single command.1 ADMB2R provides both the means to transfer data structures significantly more complex than simple tables, and an archive mechanism to store data for future reference. We developed this software because we write and run computationally intensive numerical models in Fortran, C++, and AD Model Builder. We then analyse results with R. We desired to automate data transfer to speed diagnostics during working-group meetings. We thus developed the ADMB2R interface to write an R data object (of type list) to a plain-text file. The master list can contain any number of matrices, values, dataframes, vectors or lists, all of which can be read into R with a single call to the dget function. This allows easy transfer of structured data from compiled models to R. Having the capacity to transfer model data, metadata, and results has sharply reduced the time spent on diagnostics, and at the same time, our diagnostic capabilities have improved tremendously. The simplicity of this interface and the capabilities of R have enabled us to automate graph and table creation for formal reports. Finally, the persistent storage in files makes it easier to treat model results in analyses or meta-analyses devised months—or even years—later. We offer ADMB2R to others in the hope that they will find it useful. (PDF contains 30 pages)

User’s Guide to C2R: A Set of C Language Output Routines Compatible with the R Statistics Language

C2R is a collection of C routines for saving complex data structures into a file that can be read in the R statistics environment with a single command.1 C2R provides both the means to transfer data structures significantly more complex than simple tables, and an archive mechanism to store data for future reference. We developed this software because we write and run computationally intensive numerical models in Fortran, C++, and AD Model Builder. We then analyse results with R. We desired to automate data transfer to speed diagnostics during working-group meetings. We thus developed the C2R interface to write an R data object (of type list) to a plain-text file. The master list can contain any number of matrices, values, dataframes, vectors or lists, all of which can be read into R with a single call to the dget function. This allows easy transfer of structured data from compiled models to R. Having the capacity to transfer model data, metadata, and results has sharply reduced the time spent on diagnostics, and at the same time, our diagnostic capabilities have improved tremendously. The simplicity of this interface and the capabilities of R have enabled us to automate graph and table creation for formal reports. Finally, the persistent storage in files makes it easier to treat model results in analyses or meta-analyses devised months—or even years—later. We offer C2R to others in the hope that they will find it useful. (PDF contains 27 pages)

Aplicação das fórmulas de Vincenty nos cálculos das correções dos efeitos do relevo na gravidade e na altura geoidal.

O presente trabalho apresenta a aplicação das fórmulas de Vincenty nos cálculos das correções do terreno e do efeito indireto, que desempenham papel relevante na construção de cartas geoidais. Implementa-se um programa de processamento que realiza a integração numérica sobre o modelo digital do terreno, discretizado em células triangulares de Delaunay. O sistema foi desenvolvido com a linguagem de programação FORTRAN, para a execução de intensos algoritmos numéricos usando compiladores livres e robustos. Para o cálculo do efeito indireto, considera-se a redução gravimétrica efetuada com base no segundo método de condensação de Helmert, face ao pequeno valor de efeito indireto no cálculo do geóide, em função da mudança que este produz no potencial da gravidade devido ao deslocamento da massa topográfica. Utiliza-se, o sistema geodésico SIRGAS 2000 como sistema de referência para o cômputo das correções. Simplificando o exame dos resultados alcançados, distingue-se o processamento e desenvolvimento do trabalho em etapas como a escolha de ferramentas geodésicas para máxima precisão dos resultados, elaboração de subrotinas e comparação de resultados com cálculos anteriores. Os resultados encontrados foram de geração sadia e satisfatória e podem ser perfeitamente empregados no cálculo do geóide em qualquer área do globo.

Problemas inversos aplicados à identificação de parâmetros hidrodinâmicos de um modelo do estuário do rio Macaé

Esta tese tem por objetivo propor uma estratégia de obtenção automática de parâmetros hidrodinâmicos e de transporte através da solução de problemas inversos. A obtenção dos parâmetros de um modelo físico representa um dos principais problemas em sua calibração, e isso se deve em grande parte à dificuldade na medição em campo desses parâmetros. Em particular na modelagem de rios e estuários, a altura da rugosidade e o coeficiente de difusão turbulenta representam dois dos parâmetros com maior dificuldade de medição. Nesta tese é apresentada uma técnica automatizada de estimação desses parâmetros através deum problema inverso aplicado a um modelo do estuário do rio Macaé, localizado no norte do Rio de Janeiro. Para este estudo foi utilizada a plataforma MOHID, desenvolvida na Universidade Técnica de Lisboa, e que tem tido ampla aplicação na simulação de corpos hídricos. Foi realizada uma análise de sensibilidade das respostas do modelo com relação aos parâmetros de interesse. Verificou-se que a salinidade é uma variável sensível a ambos parâmetros. O problema inverso foi então resolvido utilizando vários métodos de otimização através do acoplamento da plataforma MOHID a códigos de otimização implementados em Fortran. O acoplamento foi realizado de forma a não alterar o código fonte do MOHID, possibilitando a utilização da ferramenta computacional aqui desenvolvida em qualquer versão dessa plataforma, bem como a sua alteração para o uso com outros simuladores. Os testes realizados confirmam a eficiência da técnica e apontam as melhores abordagens para uma rápida e precisa estimação dos parâmetros.

Comparison of the HSPF and HBV-INCA models: Crossing the Atlantic divide

Observation shows that the watershed-scale models in common use in the United States (US) differ from those used in the European Union (EU). The question arises whether the difference in model use is due to familiarity or necessity. Do conditions in each continent require the use of unique watershed-scale models, or are models sufficiently customizable that independent development of models that serve the same purpose (e.g., continuous/event- based, lumped/distributed, field-Awatershed-scale) is unnecessary? This paper explores this question through the application of two continuous, semi-distributed, watershed-scale models (HSPF and HBV-INCA) to a rural catchment in southern England. The Hydrological Simulation Program-Fortran (HSPF) model is in wide use in the United States. The Integrated Catchments (INCA) model has been used extensively in Europe, and particularly in England. The results of simulation from both models are presented herein. Both models performed adequately according to the criteria set for them. This suggests that there was not a necessity to have alternative, yet similar, models. This partially supports a general conclusion that resources should be devoted towards training in the use of existing models rather than development of new models that serve a similar purpose to existing models. A further comparison of water quality predictions from both models may alter this conclusion.

OpenMP循环调度算法及SpMV多核并行化研究

OpenMP是一种支持Fortran，C/C++的共享存储并行编程标准。它基于fork-join的并行执行模型，将程序划分为并行区和串行区。近几年来，OpenMP在SMP(Symmetric Multi-Processing)和多核体系结构的并行编程中得到了广泛的应用。随着多核处理器的发展，实际的应用程序如何充分利用多个处理器核来提高运算效率也成为研究的热点。 在科学计算中，循环结构是最核心的并行对象之一。考虑到负载平衡、调度开销、同步开销等多方面因素，OpenMP标准制定了Static调度、Dynamic调度、Guided调度和Runtime调度等不同策略。针对Guided调度策略不适合递减型循环结构的缺点，本文提出了一种改进的new_guided调度策略，并在OMPi编译器上加以实现。New_guided调度策略的主要思想是对前半部分的循环采用Static调度，后半部分的循环采用Guided调度。此外，本文针对不同的循环结构，在多核处理器上对不同的调度策略进行了评测。测试结果表明，在一般情况下，OpenMP默认的Static策略的调度性能最差；对于规则的循环结构和递增的循环结构，Dynamic调度策略、Guided调度策略和new_guided策略的性能差别不大；对于递减型的循环结构，Dynamic调度策略和new_guided策略的性能相当，要优于Guided调度策略；对于求解Mandelbrot集合这类计算量集中在中间的随机循环结构，Dynamic调度策略优于其它策略，new_guided策略的性能介于Dynamic调度和Guided调度之间。 随着多核处理器的问世和发展，多线程程序设计也已经成为一个不可回避的问题。稀疏矩阵向量乘(SpMV, Sparse Matrix-Vector Multiplication)是一个十分重要且经常被大量调用的科学计算内核。SpMV的存储访问一般都极不规则，导致现有的SpMV算法效率都比较低。目前，多核处理器芯片上的内核数量正在逐步增加。这使得在多核处理器上对SpMV进行并行化加速变得非常重要。本文介绍了稀疏矩阵的两种常用的存储格式CSR和BCSR，并采用OpenMP实现了SpMV的多核并行化。此外，本文还讨论了寄存器分块算法、压缩列索引等优化技术，以及不同调度策略对多线程并行后的SpMV的影响。在曙光天阔服务器S4800A1上的测试表明，大部分矩阵都取得了可扩展、甚至是超线性的加速比，但是对于部分规模较大的矩阵，加速效果并不明显。在我们的测试中，与基于CSR实现的多线程SpMV相比，采用寄存器分块算法优化后的SpMV运算速度平均提高了28.09%。在基于CSR实现的多线程SpMV中，采用列索引优化技术后的程序比优化前的速度平均提高了13.05%。此外，本文实现了一种基于非零元个数的调度策略。在该策略中，每个线程处理几乎相同数量的非零元。我们将它和OpenMP标准提供的三种调度策略进行了测试和分析。测试结果表明：与OpenMP提供的调度策略相比，基于非零元个数的调度策略能取得更好的负载平衡；Dynamic调度和Guided调度在多线程SpMV中的性能基本相当，均优于Static调度策略。

两个冠醚分子在简正坐标分析及NRCC程序在微机上的移植

本文用加拿大国立研究院(National Research Council of Canada) Fuhrer等人编制的FORTRAN语言程序（以下简称NRCC程序），对两个冠醚类化合物进行了简正坐标分析，这两个化合物分子是二氧六环(C_4H_8O_2)和12－冠－4(C_8H_(16)O_4)。作者用Synder和Zerbi提出的一般价力场，计算了二氧六环的36个简正振动频率，精化四次后的结果误差为14.04 cm~(-1)，得到了二氧六环的精化力场和势能分析矩阵；做了12－冠－4－的中红外光谱(3200-5000cm~(-1))。远红外光谱(500-70cm~(-1))和拉曼光谱(3200-50 cm~(-1)，从而归属出12－冠－4的78个简正振动频率实验值；利用二氧六环的精化力场作为初始力场，计算了12－冠－4的简正振动频率，对78个简正振动频率进行了精化计算，精化三次后的结果误差为13.99 cm~(-1)，精化后得到12－冠－4的精化力场和势能分布矩阵；将NRCC程序以BASIC语言移至TRS-80微型机上，对二氧六环进行了计算，结果良好，首次给出二氧六环一般价力场的势能分布。一、对二氧六环的处理 二氧六环分子式C_4H_8O_2，合14个原子，有3N－6＝36个简正振动频率。分子结构系由二个乙氧基(-CH_2-CH_2-O-)单元组成的含有四个碳，两个氧的六元环，平衡态分子为椅式构象，属于C_(2h)点群，36个简正振动频率分为四个对称类Ag、Au、Bg和Bu，分布是：Ag 10个，Bg 8个，Au 9个，Bu9个。二氧六环的分子结构及坐标示意图见28而图5，定义了14个伸缩内坐标，26个弯曲内坐标，6个扭曲内坐标，共46个，C－C键长1.54A，C-O键长1.41 A，C－H键长1.096A，键角都用109°28'。用CART程序（NRCC程序之一）计算二氧六环14个原子的笛卡尔坐标，用GMAT程序（NRCC程序之二）计算其B矩阵和G矩阵，用FPERT程序（NRCC程序之三）计算其简正振动频率、精化力场，计算用一般价力场，引入V矩阵对称化，将46个坐标化为46个（内）对称坐标，10个多余坐标在FPERT程序计算中除去。二、对12－冠－4的处理 12－冠－4分子式C_8H_(16)O_4，含28个原子，共3N－6＝78个简正振动频率，分子结构为四个乙氧基(-CH_2-CH_2-O-)单元组成的含八个碳、四个氧的12元环，自由分子的12－冠－4属于C点群。结构数据引自Groth的X光衍射分数和坐标，自己编制了BASIC语言程度将分数坐标化为笛卡尔坐标，用GMAT程序计算B矩阵和G矩阵，FPERT程序计算78个简正振动频率、精化力场、计算势能分布矩阵，引入U矩阵将92个内坐标化为92个对称坐标，14个多余坐标在FPERT程序中自动除去。三、结果 势能分布矩阵给出分子的振动归属，对这两个冠醚类分子的3N－6个简正振动频率，可以划分为五个振动区域。1．C－H伸缩振动区（3000－2800 cm~(-1)） 在该区中，二氧六环有八个值：2974、2966、2854和2867 cm~(-1)各两个，12－冠－4有16个值：2935、2923、2915和2907 cm~(-1)各两个，2860 cm~(-1)8个，高于2900 cm~(-1)者为反对称伸缩振动，低于2900 cm~(-1)者为对称伸缩振动。2．亚甲基弯曲振动之一(1500-1400 cm~(-1)) 该区的主要振动是亚甲基剪式振动(Scissor)，其它振动小于10％二氧六环在该区有四个频率：1443、1461、1451和1457 cm~(-1)，12－冠－4有八个频率：1466、1450、1450和1405 cm~(-1)各两个。3．亚甲基弯曲振动区二(1400-1200 cm~(-1))该区的主要振动模式为亚甲基的颤动(wag)、卷曲(twist)和摆动(rock)振动，其它振动小于13％。二氧六环在该区有八个频率：1334、1303、1396、1216、1367、1264、1377和1296 cm~(-1)，12－冠－4有十六个频率：1388、1363、……1229 cm~(-1)（其中1288、1307cm~(-1)非简并，其余皆两重简并）。4．环的骨架伸缩振动区(1200-600 cm~(-1))该区振动模式复杂，除环的骨架伸缩振动外，还有亚甲基的wag、twist、rock以及环的骨架弯曲振动，而且这些振动的势能分布值都不小。二氧六环在该区有十一个频率，从1127至610 cm~(-1)，12－冠－4有二十个频率，从1135至184 cm~(-1)且大都是二重简并的。5．低频区(600-50cm~(-1))这两个分子在低频区的势能分布略有差别。二氧六环在该区有五个频率：503、486、427、276和224 cm~(-1)，主要振动模式为骨架弯曲振动和扭曲振动，C－O、C－C的扭曲振动在三个最低频率中分布占10－30％。12－冠－4在该区有18个频率，除570和547cm~(-1)处，都是二重简并的，六个最低频率的振动模式完全属于C－O、C－C键的扭曲振动，其它振动小于10％，所以200 cm~(-1)以下可称为12－冠－4的扭曲振动区，在600－200cm~(-1)之间的12个频率主要是骨架的弯曲振动，也有一定量的亚甲基wag、twist、rock振动。12－冠－4的简正坐标分析尚未有人做过。二氧六环的计算结果与Snyder和Zerbi的分析相吻合，12－冠－4和二氧六环两分子势能分布的相对一致性证明了对12－冠－4的简正坐标分析基本是正确的。本文比较了二分子的力常数和振动频率，探讨了环的大小对振动光谱的影响。四、NRCC程序简介 NRCC程序由CART、GMAT和FPERT三个程序组成，即可联一起运用，亦可分开独立进行运算。该程序功能强，所占内存大，适于大、中型计算机使用。CART程序之名字取自Cartisian Co-or-dinates的前四个字母，功能系由分子结构参数（键长、键角）计算分子内各原子的笛卡尔坐标。GMAT程序之名字取自G matrix的前四个字母，功能系由分子内各原子的笛卡尔坐标，原子质量和内坐标定义计算分子内各原子的坐标交换矩阵B和Wilson振动动能矩阵G。FPERT程序之名字取自F Perturbation的前五个字母，功能系由分子振动功能矩阵G、势能常数即力常数矩阵F计算分子的简正振动频率和势能分布矩阵，再通过实验频率精化势能矩阵F。NRCC程序可对含30个原子、60个内坐标的分子进行简正坐标分析，扩充后容量增大一倍。该程序可选用一般价力场(General Valence Force Field, 简称GVFF)和UBS力场(Urey-Bradley-Shimanouchi Force Field)，简称UBSFF或UBFF)。可选用对称化U矩阵，可自行决定力场精化次数和阻尼常数以限制精化结果的收敛性。五、NRCC程序在TRS－80微型机上移植试尝（该部分曾在第三届长春夏季化学讨论会上宣读）针对NRCC程序占内存空间大、难以在微型机上实现的情况，作者将NRCC程序改编为BASIC语言，改变程序的原来结构，形成一组BASIC语言程序：CART／BAS、GMAT／BAS和VIFR／BAS，改编后的BASIC程序在TRS－80微型机调试通过，TRS－80机字长8位，New Dos系统内存32K。改写后的程序只保持了原程序的基本原理，在内存，语句上改动很大，以适于微型机使用。数据在程序中直接嵌入，利于修改替换，且BASIC语言简单易学，便于操作。CART／BAS程序可计算含30个原子以内的分子的笛卡尔坐标，GMAT／BAS程序可计算含20个原子、45个内坐标的分子的G矩阵，VIFR／BAS程序可计算含15个原子的分子的简正振动频率。利用这组程序，作者以二氧六环分子为例做了一些试尝运算，误差14.4 cm~(-1)，相对误差1.8%，结果较理想。

萃取分离稀土元素及计算机模拟计算的研究

为了改变稀土萃取工艺单靠人工模拟实验确定的落后状况和满足生产自动化的需要，近十多年来，国内外许多国家相继开展了稀土萃取数学模型的研究。但大部分工作侧重于两相平衡分配模型方面，所提出的相平衡分配模型中，用来进行串级计算的尚不多见，进行串级计算的也大多采取逐级计算法。对于P_(507)的萃取体系的数学模型的研究及用矩阵法进行串级模拟计算，国外尚未见报导。本论文在单级实验的基础上，对15个单一稀土的RECl_3-HCl-P_(507)体系及部分二元稀土的RECl_3-HCl-P_(507)和Re(NO_3)_3-HNO_3-P_(507)体系进行了萃取平衡的讨论，求出了上述体系中，单个稀土的表现浓度平衡常数；为了串级模拟计算的需要，提出了一个形式简单、较为通用的相平衡模型，用FORTRAN语言编写了该模型的回归程序，通过回归上述体系的单级实验数据，得到了各模型的系数。进行了(Sm-Gd)(NO_3)_3-HNO_3-P_(507)体系的分馏萃取实验，和中科院化工冶金所协作，对该体系的串级模拟计算进行研究。所用串级模型把两相稀土浓度、酸度、萃取剂浓度作为变量，由以上的相平衡模型和各级稀土、酸、萃取剂的物料稀算式构成的大型非线性方程组，采用改进牛顿法求解该方程组进行计算，用FORTRAN语言编写了计算程序，计算结果和实验结果较为一致。在此基础上，独立地继续进行研究，对串级模型进行了很大的改动，改进后的串级模型把酸度、萃取剂浓度这些变量隐含在相平衡模型中，去掉了原来串级模型的酸、萃取剂的物料稀算式。和原来串级模型相比，所含的变量及方程数均减少了2N个，大大减少了占用计算机的存贮单元，提高计算收敛速度。对计算方法作了扩大迭代方向，导找最优松弛因子，采用更为合理的保证解的笔挺理意义的限制等改进，使解的收敛稳定性得到了改善。根据以上的改进用FORTRAN语言编写了新的计算程序，计算结果和实验结果吻合很好，在拟合精度，迭代次数各方面都比用原来串级模型要好得多。此外，进行了改变串级条件的模拟计算，所得结果符合萃取规律的变化。对（Ho-Er)(NO_3)_3-HNO_3-P(507)进行了2个不同工艺条件的分馏萃取实验，模拟计算值和实验值相当吻合，该体系的改变工艺条件的计算，也得到了与萃取变化规律一致的计算结果。对于文献报导的P_(204)萃取体系的分馏萃取，也同样进行了模拟计算，计算值和实验值的吻合程度也相当令人满意。通过以上不同串级体系的模拟计算，说明了所提出的相平衡模型适用于串级模拟计算；秘诀进后的串级模型及计算方法更为可靠；证明了计算机辅助实验及工艺设计的可能性。为达到这个目标打下了基础。对环烷酸分离钇的萃取体系进行了合成料及龙南稀土料的分馏萃取实验，取得了出口水相钇的纯度>97%，有机相出口非钇稀土的纯度>94%的结果。根据该体系的实际情况，简化了串级模型，提出了一种处理多元稀土体系的模拟计算方法，用FORTRAN语言编写了逐级计算程序，计算结果和实验结果有一致的趋势，但具体数值差别较大，说明该简化的串级模型及计算方法均有不够完善之处，有待深入研究。提出了一种新的萃取方式，它具有三个物料出口，可同时把若干个稀土元素分成难、中、萃三组，经试探实验初步肯定了该萃取方式的实用性。若能将之用于工厂生产上，将会带来很大的经济效益，故值得进一步研究和推广应用。

P_(507)萃取分离Gd、Tb、Dy三出口工艺及多元稀土萃取分离数学模拟的研究

溶剂分馏萃取是分离、提纯、富集物质的有效方法之一，由于它具有分离效果好，易于操作等优点。因此，在稀土萃取分离工艺中得到了广泛的应用。但是，每个分馏萃取工艺只能分离两个组份，若要分离所有稀土元素，流程较长。为改进生产，本工作提出了一种三出口萃取分离工艺流程。这种工艺流程可视为由两个萃取段和两个洗涤段组成，由于在两个洗涤段中，两相稀土浓度较高、稀土交换量较大，故可使级数减少。采用此工艺流程进行了P_(507)萃取分离Gd、Tb、Dy三组元素的串级模拟实验，得到了纯度大于99.99％的La－Gd，纯度大于99.8％的Dy－Lu和含量高于65％的Tb_4O_2富集物。Tb的收率大于95％。串级总级数为38级。通过对P_(507)萃取实际体系中稀土元素行为的研究，建立了多元体系中稀土在两相分配的经验模型。Z＝C_1H~(C2)×T~(C_3)e~(c_4X(Tb)+C_5X(Dy))和具有一定物理意义的半热力学半经验模型。YT=(Z/H)~3[Σ from i=1 to m of CiXi + Co]根据氨化P_(507)萃取工艺中稀土总浓度在两相的分布规律，提出了一种适合氨化P_(507)萃取分离多元混合稀土工艺的串级计算方法，并用FORTRAN语言编写 了计算程序。使用自编的计算程序进行了氨化P_(507)萃取分离Gd、Tb、Dy三出口工艺的串级模拟计算，计算结果与实验值基本一致。同时，对文献中报导的中间某级开设出口的一分三工艺也进行了串级计算，根据计算结果讨论了两种工艺的优缺点。对恒定混合萃取比的多元稀土萃取分离工艺，进行了在不同串级条件下分界元素在各级的积累及易萃组份和难萃取份的有效分离系数在各级变化规律的计算。结果表明，有效分离系数在级体中出现一极小值β~*，并且β~*值的大小与其出现在级体中的位置随条件不同而改变。对同一萃取体系，当出口产品较纯时，用线性回归分析法关联计算数据得到了β~*与出口产品组成和总萃取比的经验关系式，在萃取段有（A、B与C分离的工艺）β~*/β_B~C=C1+C2EM+C_3ln (A1)/(B1)引入有效分离系数后，进行了环烷酸萃取分离钇与镧系元素的串级模拟计算，计算结果与实验值基本吻合。

金属溶剂萃取的数学模拟研究

溶剂萃取三出口分离工艺是在分馏萃取流程基础上提出的一种新工艺方法，应用这种流程，每个工艺可根据各组分萃取能力的不同得到三个不同的产品，因此具有很大的优越性。本工作首先进行了皂化P507对Cu、Co、Ni三种金属元素萃取分离性能的研究，得到了工艺设计的一些主要参数及其变化规律。在此基础上，设计了两种方式的三出口工艺，应用P507－煤油体系，对组成为1:1:1的Cu、Co、Ni混合合成料液进行同时分离串级实验，实现了三种元素的同时分离，从而将三出口工艺推广应用于非稀土体系，并对两种不同的三出口流程设计方式进行了比较，得出了有意义的结果。对串级过程的数学模拟引入了稀疏矩阵方法，并对分馏萃取体系工艺参数的优化作了尝试。通过对串给模拟计算中矩阵解法的分析，发现计算过程中的所用的大型微分矩阵是一种零元占绝对优势的稀疏矩阵。本工作根据此微分矩阵的特点，采用稀疏矩阵所特有的存贮方法，将解大型稀疏线性方程组的方法引入串级模拟计算，编制了计算程序，使矩阵法的内存占用量大大减小，而计算速度却基本上没有变化，为矩阵方法应用于高级数及多组分体系的串级模拟计算提供了基础。我们还对分馏萃取工艺参数的优化作了尝试，分别应用复合形法和直接网格搜索法编制计算程序，在料液组成一定、进料量一定的条件下，建立了目标函数：Q = N*(VOE * Zo)/(VAE * XX(1,1)对(Sm-Gd)(No_3)_3-HNo_3-P507－煤油体系，分别以级数。进料级等六个或四个变量为搜索变量。应用上述以稀疏矩阵法改进后的串级模拟程序计算目标函数，进行优化计算，得到了合理的结果。两种优化方法比较后，认为复形方法所耗机时少，较为实用。为了对Cu、Co、Ni的萃取分离体系进行数学模拟，进行了单级分配实验，通过对实验结果的分析，利用线性回归方法。得到了适用于不同浓度范围的简单的单级分配模型。研究了三出口工艺中的平衡关系，提出了两种分别适用于不同方式三出口工艺串级计算的串级模型，并在分馏萃取的基础上将稀疏矩阵方法引入三出口串级计算，对工艺一，根据流程特点，假定串级过程中分离 数变化不大；对工艺二，利用所建立的单级分配模型，分别用FORTRAN语言编制程序，串级计算的结果与实验结果基本吻合。将溶液理论应用于萃取过程的计算是目前人们努力的一个方面。本工作对于P507－正庚烷萃取CuSo_4体系进行了溶液理论模型的研究，对于水相，应用适用范围广，计算精度高的Pitger理论计算平均离子活度，并将其部分为单离子活度系数，对有机相，应用Scatacherrd-Hilbrand的“溶度参数“理论模型进行关联，得到了模型的端值常数和热力学萃取常数。

因子分析方法与重叠峰分解技术的联合应用研究

重叠峰的分解是多组分同时测定中常常遇到的问题，用函数拟合尤其是昱用高斯（劳伦兹等封标函数）函数拟合是经典的方法之一。但是，函数拟合存在两个不易克服的困难：一个是因子数目的任意给定，另一个是因子拟合寝始参量的作意设置。由此，使拟合的结果具有试探性，并可能因初始参数与真实值相去太远而产生拟合发散或假收敛。另一方面，目标因子分析是试图将重叠系统即测量数据阵分解为二个较小的、具有物理意义的子阵，如光谱数据分解为纯组分光谱与纯组分浓度阵。它采用目标尝试，即从所分解的对象中，选出一些可能在测量数据里存在的因子（纯组分光谱或浓度）作为“目标”而代入程序中检测。如果在该数据阵里的确存在这些因子，则经程序计算出的结果与目标矢量相近，否则就相差很远，但是，若对体系了解较少，目标尝试矢量就无法提出或提出带有任意性，从而使目标因子分析失效。本文将渐进因子分析方法（EFA）进行扩尺，即EEFA，它不仅可以在重叠系统中寻找出本射具有的因子数目，而且根据因子在二维如在纯光谱与片组分浓度方面的分布范围和状况，可以得到（曲线拟合中缺乏的）有根据的初始参量。进一步地，将拟合解析给出的结果，例如纯组分光谱的近似表达，来作为目标因子分析中的尝试矢量，且通过选代向自身、逼近，就有可能检测出这些矢量是否是系统真正的因子，从而使目标因子分析也可以顺利完成，将数据阵分解成为二个具有物理意义的子阵如片光谱与片组分浓度阵。本解析系统共设计了数据予处理、EEFA、拟合、目标因子分析及绘图显示等五个模块。这些模块可以单个使用与综合运行，分别处理简单的与复杂的问题。各模块设计了会活式选择与较入较出（I/O），或菜单，使用较为方便，程序用FORTRAN-77程序语言设计，在PDP-11/24机上实现。EFA是八十年代中期才提出的一种因子分析方法，EEFA是我们对EFA的扩尺；EFA的原理与现象在文献中研究得不深；国内尚属空白；利用EEFA-拟合-目标因子分析三者结合，尚未见诸报道；而这种方法的可行性正被本文的一些例子所证实。相信本文所叙方法可以得到不断完善与广泛运用。

模式识别研究含氮环状化合物的结构与改变性相关

本文设计了一个计算机模式识别系统，并对含氮环状化合的结构与改变性相关进行了研究。目的在于用模式识别寻找规律，予测未知。从含氮环状化合物中，我们选出了有代表性的88个化合物作为研究对象。其中56个有致变性，另外32个无致变性。在结构信息的输入及转化的基础上，我们提取了零阶项到四阶项的分子联接性指数9个特征及10个分子拓扑特征。经特征的选择和予处理之后，我们用K－最近邻法、逐步判别和线性判别三种分类法对这些化合物进行分类。以数据集的四分之三作为训练集，另四分之一作予测集，识别能力可达90％以上，予测率也达80％以上。研究结果不仅得到了从一定角度反映含氮环状化合物的结构与致变性相关的模型，理想的分类、予测也表明模式识别技术在此领域研究的切实可行，也为其它领域的研究提供了可借鉴的研究方法。本系统由10个独立程序模块构成，所有程序用FORTRAN语言写成，在POP－11－24机上调试运行。