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

https://www.tcd.ie/Physics/people/Graham.Cross/SF%20Poster%202011/Schuh-ActaMater07-Mechanical%20behaviour%20of%20amorphous%20alloys.pdf

Mechanical behavior of amorphous alloys

The recognition of the potential for enhanced fracture toughness that can be derived from controlled, stress-activated tetragonal (t) to monoclinic (m) transformation in ZrO2-based ceramics ushered in a new era in the development of the mechanical properties of engineering ceramics and provided a major impetus for broader-ranging research into the toughening mechanisms available to enhance the fracture properties of brittle-matrix materials. ZrO2-based systems have remained a major focal point for research as developments in understanding of the crystallography of the t→m transformation have led to more-complete descriptions of the origins of transformation toughening and definition of the features required of a transformation-toughening system. In parallel, there have been significant advances in the design and control of microstructure required to optimize mechanical properties in materials developed commercially. This review concentrates on the science of the t→m transformation in ZrO2 and its application in the modeling of transformation-toughening behavior, while also summarizing the microstructural control needed to use the benefits in ZrO2-toughened ceramics.

Transformation Toughening in Zirconia‐Containing Ceramics

Thermal Conductivity of Polymer-Based Composites: Fundamentals and Applications

In the present investigation a plate-impact pressure shear loading device is employed to study frictional characteristics of sliding interfaces subjected to step changes in normal pressure. The present experimental configuration represents a significant improvement over the conventional tribology experiments by allowing the control of interfacial tractions through the use of pressure-shear loading waves instead of manipulating actuator motion. Moreover, the expermental configuration allows critical frictional parameters such as the applied normal pressure, the interfacial slip resistance, and the interfacial slip velocity to be interpreted by using the framework of one-dimensional plane wave analysis. The experimental results, deduced from the response to step changes imposed on the normal pressure at the frictional interface, reinforce the importance of including frictional memory in the development of the rate-dependent state variable friction models. The scope of the above experiments include technologically important combinations of workpiece materials such as 4340VAR structural steel and a commercially available titanium alloy (Ti-6Al-4V), and tool materials such as tungsten based tool cermets ( WC-Co alloys).

Frictional Response of Sliding Interfaces Subjected to Time Varying Normal Pressures

High strain-rate behavior of ice under uniaxial compression

The origin of pulverized rocks (PR) in surface outcrops adjacent to the fault cores of the San Andreas and other major faults in Southern California is not clear, but their structural context indicates that they are clearly associated with faulting. An understanding of their origin might allow inferences to be drawn about the nature of dynamic slip on faults, including rupture mechanisms and their speed during earthquakes. In the present study, we use split Hopkinson bar recovery experiments to investigate whether PR can be produced under dynamic stress wave loading conditions in the laboratory and whether PR is diagnostic of any particular process of formation. The results of the study indicate that in Westerly granite for transition from sparse fracture to pervasive pulverization requires high strain rates in excess of 250/s and that the formation of PR may be inhibited at the larger burial depths. The constraint imposed by field observations of the relatively low strains (1-3%) in PR recovered from the field and the laboratory derived threshold for the critical strain rate (similar to 250/s and higher) together indicate that a dynamic supershear-type rupture may be necessary for the origin of pulverized rocks at distances of tens of meters away from the fault plane as observed in the field for both large strike-slip-type and the relatively small dip-slip-type fault ruptures in nature.

https://agupubs.onlinelibrary.wiley.com/doi/pdf/10.1029/2010JB007721

Origin of pulverized rocks during earthquake fault rupture

Results are presented on the shock response of a zirconium-based bulk metallic glass (BMG), Zr41.25Ti13.75Ni10Cu12.5Be22.5, subjected to planar impact loading. An 82.5-mm bore single-stage gas-gun facility at Case Western Reserve University, Cleveland, OH, was used to conduct the shock experiments. The particle velocity profiles, measured at the back (free) surface of the target plate by using the velocity interferometer system for any reflector (VISAR), were analyzed to (i) better understand the structure of shock waves in BMG subjected to planar shock compression, (ii) estimate residual spall strength of the BMG after different levels of shock compression, and (iii) obtain the Hugoniot elastic limit (HEL) of the material. The spall strength was found to decrease moderately with increasing levels of the applied normal impact stress. The spall strength at a shock-induced stress of 4.4 GPa was 3.5 GPa while the spall strengths at shock-induced stresses of 5.1, 6.0, and 7.0 GPa were 2.72, 2.35, and 2.33 GPa, respectively. The HEL was estimated to be 6.15 GPa.

https://www.cambridge.org/core/services/aop-cambridge-core/content/view/S0884291400092694

Spall strength and Hugoniot elastic limit of a zirconium-based bulk metallic glass under planar shock compression

A pressure-shear plate impact experiment is introduced to study time-resolved friction at interfaces subjected to high sliding speeds under relatively high normal pressures. The conditions of slip at the interface are varied by changing the surface roughness of the impacting plates and by varying the applied normal to shear stress ratio. The configuration offers the simplicity of allowing the interpretation of the experimental data by using the frame-work of one-dimensional plane wave analysis. The interfacial material pairs investigated in the present study are comprised of a wear-resistant grade of tungsten carbide and either an AISI 4340 steel or a Ti-6AI-4V alloy. The experimental results indicate that the coefficient of friction increases with the increase in surface roughness of the tungsten-carbide plates and with cumulative slip at the interface.

Vikas Prakash

Papers

Frictional Response of Sliding Interfaces Subjected to Time Varying Normal Pressures

High strain-rate behavior of ice under uniaxial compression

Origin of pulverized rocks during earthquake fault rupture

Spall strength and Hugoniot elastic limit of a zirconium-based bulk metallic glass under planar shock compression

A pressure-shear plate impact experiment for investigating transient friction