Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

抗原变异可使得多种致病微生物易于逃避宿主免疫应答。表达在感染红细胞表面的恶性疟原虫红细胞表面蛋白1（PfPMP1）与感染红细胞、内皮细胞、树突状细胞以及胎盘的单个或多个受体作用，在黏附及免疫逃避中起关键的作用。每个单倍体基因组var基因家族编码约60种成员，通过启动转录不同的var基因变异体为抗原变异提供了分子基础。

疟原虫var基因转换速率变化导致抗原变异[英]／Paul H, Robert P, Christodoulou Z, et al//Proc Natl Acad Sci U S A

THE DESIGN AND ANALYSIS OF EXPERIMENTS. By Oscar Kempthorne. New York, John Wiley and Sons, Inc., 1952. 631 pp. $8.50. This book by a teacher of statistics (as well as a consultant for \"experimenters\") is a comprehensive study of the philosophical background for the statistical design of experiment. It is necessary to have some facility with algebraic notation and manipulation to be able to use the volume intelligently. The problems are presented from the theoretical point of view, without such practical examples as would be helpful for those not acquainted with mathematics. The mathematical justification for the techniques is given. As a somewhat advanced treatment of the design and analysis of experiments, this volume will be interesting and helpful for many who approach statistics theoretically as well as practically. With emphasis on the \"why,\" and with description given broadly, the author relates the subject matter to the general theory of statistics and to the general problem of experimental inference. MARGARET J. ROBERTSON

The Design and Analysis of Experiments

[신간의 별자리x] 우리/미술, 그리고 ‘슬픔의 박물관’

This critical review provides a processing-structure-property perspective on recent advances in cellulose nanoparticles and composites produced from them. It summarizes cellulose nanoparticles in terms of particle morphology, crystal structure, and properties. Also described are the self-assembly and rheological properties of cellulose nanoparticle suspensions. The methodology of composite processing and resulting properties are fully covered, with an emphasis on neat and high fraction cellulose composites. Additionally, advances in predictive modeling from molecular dynamic simulations of crystalline cellulose to the continuum modeling of composites made with such particles are reviewed (392 references).

/pdf/cellulose-nanomaterials-review-structure-properties-and-2z8x922p3v.pdf

Cellulose nanomaterials review: structure, properties and nanocomposites

Non-equilibrium multiphase systems are formed by mixing two immiscible nanoparticle dispersions, leading to bicontinuous emulsions that template cryogels with interconnected, tortuous channels. Herein, a renewable, rod-like biocolloid (chitin nanocrystals, ChNC) is used to kinetically arrest bicontinuous morphologies. Specifically, it is found that ChNC stabilizes intra-phase jammed bicontinuous systems at an ultra-low particle concentration (as low as 0.6 wt.%), leading to tailorable morphologies. The synergistic effects of ChNC high aspect ratio, intrinsic stiffness, and interparticle interactions produce hydrogelation and, upon drying, lead to open channels bearing dual characteristic sizes, suitably integrated into robust bicontinuous ultra-lightweight solids. Overall, it demonstrates the successful formation of ChNC-jammed bicontinuous emulsions and a facile emulsion templating route to synthesize chitin cryogels that form unique super-macroporous networks. 

https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/smll.202300686

Super‐Macroporous Lightweight Materials Templated from Bicontinuous Intra‐Phase Jammed Emulsion Gels Based on Nanochitin

Investigation of Adsorption Behaviors of Amphoteric Polyacrylamide on Pulp Fiber

During the second year of this project we have explored the interfacial processes that occur in polymer surfaces in contact with lubricant mixtures. Our work has built up from model surfaces that have been developed during the first period and also from discussions with industry regarding the selection of relevant components in commercial lubricants. We have continued our studies on the molecular organization of various surfactants on low- and high- energy surfaces by using Atomic Force Microscopy. On the other hand, the adsorption behaviors have been explored via Quartz Crystal Microbalance and Surface Plasmon Resonance techniques. We have initiated Molecular Dynamics simulations for different systems and compared the results with those from experiments. The ultimate goal will be to rationalize the behavior of fiber/finishes systems in terms of the nature of the boundary layer which is responsible for the reduction of wear.

Boundary Lubrication and Molecular Assembly in Fiber Processing

Pickering Emulsions Produced with Kraft Lignin Colloids Destabilized by in Situ Ph Shift: Effect of Emulsification Energy Input and Stabilization Mechanism

Orlando J. Rojas

Papers

Super‐Macroporous Lightweight Materials Templated from Bicontinuous Intra‐Phase Jammed Emulsion Gels Based on Nanochitin

Investigation of Adsorption Behaviors of Amphoteric Polyacrylamide on Pulp Fiber

Boundary Lubrication and Molecular Assembly in Fiber Processing

Pickering Emulsions Produced with Kraft Lignin Colloids Destabilized by in Situ Ph Shift: Effect of Emulsification Energy Input and Stabilization Mechanism

Oleogels and reverse emulsions stabilized by acetylated Kraft lignins.