There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality.

Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

I and i

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

http://wwwcourses.sens.buffalo.edu/ce435/Riess03.pdf

Micellization of block copolymers

1: Magnetic Particles: Preparation, Properties and Applications: M. Ozaki. 2: Maghemite (gamma-Fe2O3): A Versatile Magnetic Colloidal Material C.J. Serna, M.P. Morales. 3: Dynamics of Adsorption and Oxidation of Organic Molecules on Illuminated Titanium Dioxide Particles Immersed in Water M.A. Blesa, R.J. Candal, S.A. Bilmes. 4: Colloidal Aggregation in Two-Dimensions A. Moncho-Jorda, F. Martinez-Lopez, M.A. Cabrerizo-Vilchez, R. Hidalgo Alvarez, M. Quesada-PMerez. 5: Kinetics of Particle and Protein Adsorption Z. Adamczyk.

Surface and Colloid Science

Small Angle Neutron Scattering (SANS) has been employed to demonstrate the formation and stabilization of water/AOT/dodecane microemulsion (water in oil) droplets. The droplet volume fraction φ plays an important role in determining the microemulsion structure, interaction and in tuning the strength of inter-droplet attractive interaction. We demonstrate that the inter and intradroplet interfacial properties can be modified and controlled by using mono and multivalent salts. The structure and interaction has been modeled using modified Ornstein-Zernicke relation. The addition of monovalent (NaCl) salt of 0.3M concentration to microemuslion system with varying droplet volume fraction significantly reduces the interdroplet interaction and increases the droplet stability. However, the role of mutlivalent ions are more complex and the electric repulsion comes into play while tuning the structure and interaction properties.

SANS investigation of valency effect of salts on water/AOT/dodecane microemulsion droplets

Small angle neutron scattering studies (SANS) were carried out to understand the formation of third phase in DHDECMP-dodecane-UO2(NO3)2/HNO3 system. It was observed that third phase formation takes place due to the formation of UO2(NO3)2.DHDECMP reverse micelles in the dodecane phase. SANS data obtained were interpreted with particle interaction model using Baxter sticky spheres model.

Small angle neutron scattering study of U(VI) third phase formation in HNO3/DHDECMP-n-dodecane system

Anionic silica nanoparticles show an interesting re-entrant phase behavior, where the system transforms from stable one-phase to two-phase (aggregated state) and returns back to one-phase as varying concentration of multivalent counterions. The re-entrant phase arises due to charge inversion of nanoparticles via excessive condensation of multivalent counterions. The nanoparticles in the re-entrant regime are found to have contrasting stability in the presence of monovalent salt and non-ionic surfactant, when compared to original phase. The charge-reversed nanoparticles show very high stability against NaCl, whereas very low stability against surfactant-induced depletion attraction. These observations are explained based on modifications in inter-particle interactions. 

Probing Stability of the Charge-reversed Nanoparticles in Electrolyte and Surfactant Solutions

Polymer based nanocomposites are important class of materials and have wide applications. Blending two biopolymers can lead to the development of new materials with tailored properties. Chitosan is a naturally occurring polysaccharide with useful properties such as biodegradability and excellent film forming capacity. Bovine serum albumin (BSA) is a abundantly available globular protein. In our research the interaction of chitosan with BSA and the effect of formation of Au nanoparticles on chitosan-BSA system were investigated. Scanning electron microscope (SEM) of the films showed formation of micron sized pores and these pores were hindered with formation of Au nanoparticles. Small angle neutron scattering (SANS) analysis showed that BSA interacts with chitosan chain and affects the Rg value of chitosan. The formation of micro pores decreases the conductivity values (σ’), while the formation of Au nanoparticles increases σ’.

Formation of protein induced micro-pores in Chitosan membranes

Summary
Gelation of PVDF has been studies in presence of two-dimensional layered silicate. Nanoclay crystallizes piezoelectric β-phase in gel state as revealed through XRD and electron diffraction studies. Fibrilar morphology of both gel and nanogel is studied through scanning and transmission electron microscopy. The formation of compound of PVDF and solvent is evident while the fraction of PVDF required to form compound is less in nanogel as compared pure gel. The layered structure of assembly in gel and nanogel is revealed through small angle neutron scattering suggesting very small size blob of 7.4 nm for nanogel against the moderately larger size in pure gel of 30.7 nm. Epitaxial crystallization of PVDF in β-phase has been suggested on top of layered silicate.

Nanoclay Templated Poly(vinylidene fluoride) Gels

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