Simulation of a liquid-liquid floating interface

The planar interface between two simple liquids interacting with 6-12 LJ potentials was simulated by molecular dynamics at a low temperature. The peculiar physical picture. the new breathing mode, the 2 x 2 matrix of the structure factorsS(k l, and the interfacial dynamic structure factor Slk. ), are reported.Paper presented at the Twelfth Symposium on Thermophysical Properties, June 19–24, 1994, Boulder, Colorado, U.S.A.     

A method for rapidly assessing and refining simple solvent treatments in molecular modelling. Example studies on the antigen-combining loop H2 from FAB fragment McPC603

Different simple solvent models have been implemented in anextended simulated annealing process (ESAP), developed by Higoet al. [(1992) Biopolymers, 32, 33–43] and proven to beable to predict ab initio the conformation of the antigen-combiningloop H2 from FAB McPC603. Hie rationale used here provides auseful new method for testing solvent models in general. Thedifferent solvent models comprise a high dielectric constant,a screened coulomb potential, a dummy water model and a statisticalcontinuum treatment of the solvent effect in which the reactionfield and the solvent accessible area is accounted for. To assessthe effect of the solvent, we tested the ability of simulationsto retain the experimental conformation of loop H2. We comparedthe different structures obtained at the end of the annealingprocess in terms of root mean square deviation (r.m.s.d.), forboth the backbone and for all atoms, root mean square (r.m.s.)fluctuation, solvent accessible surface area (ASA), hydrogenbonding network and - plot distribution. The relationship betweenthe r.m.s.d. and the internal energy of a structure is alsoevaluated in terms of precision and another possible methodfor obtaining the best conformation is discussed. The accuracyof modelling the coarse effect of the solvent and the similaritiesof the resulting structures with respect to the X-ray referencestructure are examined. The possible choice of one of thesesolvent models in the structure determination of an unknownloop structure is discussed     

Engineering of protein epitopes: a single deletion in a snake toxin generates full binding capacity to a previously unrecognized antibody

Structural features associated with the ability of a monoclonalantibody (mAb) to discriminate between protein variants areidentified and engineered. The variants are the curaremimetictoxin from Naja nigricollis and erabutoxin a or b from Laticaudasemifasciata which differ from each other by 16 substitutionsand one insertion. The neutralizing mAb M1 recognizes with highaffinity a topographical epitope on the surface of toxin , butfails to recognize the erabutoxins although they possess mostof the residues forming the presumed epitope. Examinations ofthe toxin and erabutoxin 3-D structures and molecular dynamicssimulations reveal several differences between the variants.In particular, the region involving the ß-turn 17–24is organized differently. Analysis of the differences foundin this region suggests that the insertion (or deletion) atposition 18 of the variant amino add sequences is particularlyimportant in determining the differential cross-reactivity.To test this proposal, residue 18 was deleted in one erabutoxinusing sitedirected mutagenesis, and the biological propertiesof the resulting mutant were examined. We found that full antigenicitywas restored in the previously unrecognized variant. The implicationsof this finding are discussed.     

锻压机液压缸计算机辅助变结构设计系统

本文分析了目前液压缸设计方法的不足,提出了一种开发ＣＡＤ软件的新方法－计算机辅助变结构设计方法,同时综合一体化设计、智能化设计和用户化设计方法,以液压缸设计为对象,研究开发了应用软件“锻压机液压缸计算机辅助变结构设计系统”。该软件产品已交付厂方使用,反应良好。     

Aniline hydrogenolysis on nickel: effects of surface hydrogen and surface structure

Fluorescence yield near-edge spectroscopy (FYNES) above the carbon K edge and temperature programmed reaction spectroscopy (TPRS) have been used as the methods for characterizing the reactivity and structure of adsorbed aniline and aniline derived species on the Ni(100) and Ni(111) surfaces over an extended range of temperatures and hydrogen pressures. The Ni(100) surface shows appreciably higher hydrogenolysis activity towards adsorbed aniline than the Ni(111) surface. Hydrogenolysis of aniline on the Ni(100) surface results in benzene formation at 470 K, both in reactive hydrogen atmospheres and in vacuum. External hydrogen significantly enhances the hydrogenolysis activity for aniline on the Ni(100) surface. Based on spectroscopic evidence, we believe that the dominant aniline hydrogenolysis reaction is preceded by partial hydrogenation of the aromatic ring of aniline in the presence of 0.001 Torr of external hydrogen on the (100) surface. In contrast, very little adsorbed aniline undergoes hydrogen induced C-N bond activation on the Ni(111) surface for hydrogen pressures as high as 10^–7 Torr below 500 K. Thermal dehydrogenation of aniline dominates with increasing temperature on the Ni(111) surface, resulting in the formation of a previously observed polymeric layer which is stable up to 820 K. Aniline is adsorbed at a smaller angle relative to the Ni(111) surface than the Ni(100) surface at temperatures below the hydrogenolysis temperature. We believe that the proximity and strong -interaction between the aromatic ring of the aniline and the surface is one major factor which controls the competition between dehydrogenation and hydrogen addition. In this case the result is a substantial enhancement of aniline dehydrogenation relative to hydrogenation on the Ni(111) surface.     

Analyses of (AD)-sorption for the estimation of pore-network dimensions and structure

The interpretation of pore dimensions based on physical ad-desorption analyses is central to the characterization of pore network structure. Several approaches have been proposed and are commonly employed in the analysis of physical adsorption and/or desorption to deduce the dimensions of the porous network. These approaches assume either theoretical (e.g., BET, the Halsey equation as interpreted by Pierce et al., or the more recent analyses of microporosity) or standard isotherms as model(s) for the sequential calculations required in estimating the pore network dimensions. Subsequent representation of the pore dimensions and the relationship between these distributions in dimension and other experimental parameters (such as catalytic activity, adsorptivity or transport); thus, depend explicitly on the model employed in the analyses. Each instrument currently available for the measurement of porous solid structure by sorption employs the same specific models for the relationship between the volume ad-desorbed and the dimensions of the porous network that is being characterized.This paper analyzes the interpretation of porous dimensions based on the sequential calculations required in the analyses. A new approach is proposed which is based on a modification to current practices reflecting Halsey's original theory for the thickness of the adsorbed layer (as a function of P/P ₀). Further, the calculations of the incremental changes in the exposed surface area are discussed as they relate to pore network structure. A method is proposed to infer the differences in pore shape. Sorption data are analyzed by these new approaches, and these analyses will be compared with those approaches currently employed. Analyses based on these modified approaches provide a dramatically more consistent interpretation of the sorption data and the corresponding pore network structures.     

灰度／深度图像序列的三维空间内插──一种新的计算机图像生成技术

本文提出的灰度／深度图像序列的三维内插方法,摆脱了原实摄路径限制,可在空间内任意巡行,采用空间稀疏化采样,从而达到大量节省存储量和高度灵活地可控再现空间场景的目的,为解决三维内插中庞大的计算量,我们研究了快速而实用的散点算法和深度适应的Ｗａｒｐ算法。通过介绍三维内插的几种简单情形,导出了一些简单、实用的算法。计算机仿真结果显示了这一新方法是完全可行的。     

Localization effects in transition-metal doped Bi2Sr2CaCu2O8+y high-temperature superconductors

Doping Bi₂Sr₂Ca₁Cu₂O_8+y with Co causes a superconductor-insulator transition. We study correlations between changes in the electrical resistivity _ab(T) and the electronic bandstructure using identical single crystalline samples. For undoped samples the resistivity is linear in temperature and has a vanishing residual resistivity. In angle resolved photoemission these samples show dispersing band-like states. Co-doping decreases T_c and causes and increase in the residual resistivity. Above a threshold Co-concentration the resistivity is metallic (d_ab/dT>0) at room temperature, turns insulating below a characteristic temperature T_min and becomes superconducting at even lower temperature. These changes in the resistivity correlate with the disappearance of the dispersing band-like states in angle resolved photoemission. We show that Anderson localization caused by the impurity potential of the doped Co-atoms provides a consistent explanation of all experimental features. The coexistance of insulating (d_ab/dT <0) normal state behavior and superconductivity indicates that the superconducting ground state is formed out of spatially almost localized carriers.     

A rationale for the TEI recommendations for feature-structure markup

In this paper, we concentrate on justifying the decisions we made in developing the TEI recommendations for feature structure markup. The first four sections of this paper present the justification for the recommended treatment of feature structures, of features and their values, and of combinations of features or values and of alternations and negations of features and their values. Section 5 departs briefly from the linguistic focus to argue that the markup scheme developed for feature structures is in fact a general-purpose mechanism that can be used for a wide range of applications. Section 6 describes an auxiliary document called a feature system declaration that is used to document and validate a system of feature-structure markup. The seventh and final section illustrates the use of the recommended markup scheme with two examples, lexical tagging and interlinear text analysis.Terry Langendoen is Professor and Head of the Department of Linguistics at The University of Arizona. He was Chair of the TEI Committee on Analysis and Interpretation. He received his PhD in Linguistics from the Massachusetts Institute of Technology in 1964, and held teaching positions at The Ohio State University and the City University of New York (Brooklyn College and the Graduate Center) before moving to Arizona in 1988. He is author, co-author, or co-editor of six books in linguistics, and of numerous articles.Gary Simons is Director of the Academic Computing Department of the Summer Institute of Linguistics, Dallas, TX. He served on the TEI Committee on Analysis and Interpretation. He received his PhD in Linguistics (with minor emphasis in Computer Science) from Cornell University in 1979. Before taking up his current position in 1984, he spent five years in the Solomon Islands doing field work with SIL. He is author, co-author, or co-editor of eight books in the fields of linguistics and linguistic computing.The initial feature-structure recommendations were formulated by the Analysis and Interpretation Committee at a meeting in Tucson, Arizona in March 1990, following suggestions by Mitch Marcus and Beatrice Santorini. The authors received valuable help in the further revision and refinement of the recommendations from Steven Zepp.     

流场动态可视化平台关键技术与应用

流场模拟是计算机仿真模拟的热点和难点,是展现水流动态变化过程、辅助寻求水流运动变化规律的重要手段。流场可视化技术的应用可以有效提高水流信息表达的直观性与综合性。本文以北江航道水流可视化为例,开发了浏览器/服务器结构的航道水流可视化平台,重点研究了平台中基于图像的流场可视化技术,采用渲染到纹理技术和通用图形处理器计算中的乒乓技术实现了流场可视化的融合,采用基于视点动态渲染的方式有效解决了水流细节层次的表现问题。在北江航道水流可视化应用中流场动态显示效果流畅,运行帧率达60帧左右。该流场可视化实现方法可以为网页端流场可视化实现与应用提供参考。