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

Shear-banding is a ubiquitous plastic-deformation mode in materials. In metallic glasses, shear bands are particularly important as they play the decisive role in controlling plasticity and failure at room temperature. While there have been several reviews on the general mechanical properties of metallic glasses, a pressing need remains for an overview focused exclusively on shear bands, which have received tremendous attention in the past several years. This article attempts to provide a comprehensive and up-to-date review on the rapid progress achieved very recently on this subject. We describe the shear bands from the inside out, and treat key materials-science issues of general interest, including the initiation of shear localization starting from shear transformations, the temperature and velocity reached in the propagating or sliding band, the structural evolution inside the shear-band material, and the parameters that strongly influence shear-banding. Several new discoveries and concepts, such as stick-slip cold shear-banding and strength/plasticity enhancement at sub-micrometer sample sizes, will also be highlighted. The understanding built-up from these accounts will be used to explain the successful control of shear bands achieved so far in the laboratory. The review also identifies a number of key remaining questions to be answered, and presents an outlook for the field.

Shear bands in metallic glasses

The Communication program emphasizes theory, research, and application to examine the ways humans communicate, verbally and non-verbally, across a variety of levels and contexts. This is particularly important as communication shapes our ideas and values, gives rise to our politics, consumption and socialization, and helps to define our identities and realities. Its power and potential is inestimable. From the briefest of text messages to the grandest of public declarations, we indeed live within communication and invite you to join us in appreciating its increasing importance in contemporary society. From Twitter and reality television to family relationships and workplace dynamics, communication is about understanding ourselves, our media, our relationships, our culture and how these things connect.

의사 간호사 communication

High-pressure torsion (HPT) method currently receives much attention as a severe plastic deformation (SPD) technique mainly because of the reports of Prof. Ruslan Z. Valiev and his co-workers in 1988. They reported the efficiency of the method in creating ultrafine-grained (UFG) structures with predominantly high-angle grain boundaries, which started the new age of nanoSPD materials with novel properties. The HPT method was first introduced by Prof. Percy W. Bridgman in 1935. Bridgman pioneered application of high torsional shearing stress combined with high hydrostatic pressure to many different kinds of materials such as pure elements, metallic materials, glasses, geological materials (rocks and minerals), biological materials, polymers and many different kinds of organic and inorganic compounds. This paper reviews the findings of Bridgman and his successors from 1935 to 1988 using the HPT method and summarizes their historical importance in recent advancement of materials, properties, phase transformations and HPT machine designs.

A review on high-pressure torsion (HPT) from 1935 to 1988

Ionic liquids are an emerging class of materials with a diverse and extraordinary set of properties. Understanding the origins of these properties and how they can be controlled by design to serve valuable practical applications presents a wide array of challenges and opportunities to the chemical physics and physical chemistry community. We highlight here some of the significant progress already made and future research directions in this exciting area.

/pdf/spotlight-on-ionic-liquids-5005tyl7v0.pdf

Spotlight on ionic liquids

A shear rheological model based on primary laboratory data is proposed for concentrated contact lubrication. The model is a Maxwell model modified with a limiting shear stress. Three material properties are required: Low shear stress viscosity, limiting elastic shear modulus, and the limiting shear stress the material can withstand. All three are functions of temperature and pressure. In applying the model to EHD contacts the predicted response possesses the characteristics expected from several experiments reported in the literature and, in one specific case where direct comparison could be made, good numerical agreement is shown.

A Rheological Model for Elastohydrodynamic Contacts Based on Primary Laboratory Data

Viscosities η and their temperature T and volume V dependences are reported for seven molecular liquids and polymers. In combination with literature viscosity data for five other liquids, we show that the superpositioning of relaxation times for various glass-forming materials when expressed as a function of TVγ, where the exponent γ is a material constant, can be extended to the viscosity. The latter is usually measured to higher temperatures than the corresponding relaxation times, demonstrating the validity of the thermodynamic scaling throughout the supercooled and higher T regimes. The value of γ for a given liquid principally reflects the magnitude of the intermolecular forces (e.g., steepness of the repulsive potential); thus, we find decreasing γ in going from van der Waals fluids to ionic liquids. For some strongly H-bonded materials, such as low molecular weight polypropylene glycol and water, the superpositioning fails, due to the nontrivial change of chemical structure (degree of H bonding) wi...

http://polymerphysics.net/pdf/JChemPhys_125_124508_06.pdf

Thermodynamic scaling of the viscosity of van der Waals, H-bonded, and ionic liquids

Measurements of lubricant shear rheological behavior in the amorphous solid region and near the liquid-solid transition are reported on three lubricants under pressure. Elastic, plastic and viscous behavior was observed. The maximum yield shear stress (limiting shear stress) is a function of temperature and pressure and is believed to be the property which determines the maximum traction in elastohydrodynamic contacts such as traction drives.

Shear strength measurements of lubricants at high pressure

Analyses of the dependence of lubricant viscosity on temperature and pressure, μ(T,P), have been carried out by using a modified WLF equation in which pressure effects on viscosity are given in terms of the pressure dependence of the glass transition temperature, Tg , and of thermal expansivity of free volume, αf . log μ(T,P)= log μg−C1•(T−Tg(P))•F(P)C2+(T−Tg(P))•F(P) where C1 and C2 are well known WLF constants, and μg is a viscosity at Tg . Tg (P) and F(P) are functions for describing the pressure dependence of Tg and αf , respectively. On the basis of the iso-viscous concept for Tg (P), μg has been assumed to have a constant value, 1 TPa•s, at any pressure (SCHEME I). SCHEME I yields a reasonable variation in Tg and αf with pressure for synthetic lubricants, while this analysis suggests a lower μg for mineral oils. In order to improve the applicability of the free volume model, a reference temperature Ts (P), at which the viscosity is 10 MPa•s, has been introduced instead of Tg (P) (SCHEME II). Analyses of dielectric transition for some lubricants and of μ(T,P) in the ASME Pressure-Viscosity Report have confirmed the excellent applicability of the present free volume model over wide ranges of temperature and pressure.

Scott Bair

Papers

A Rheological Model for Elastohydrodynamic Contacts Based on Primary Laboratory Data

Thermodynamic scaling of the viscosity of van der Waals, H-bonded, and ionic liquids

Shear strength measurements of lubricants at high pressure

An Application of a Free Volume Model to Lubricant Rheology I—Dependence of Viscosity on Temperature and Pressure

The High Pressure High Shear Stress Rheology of Liquid Lubricants