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

Dilute ferromagnetic oxides having Curie temperatures far in excess of 300 K and exceptionally large ordered moments per transition-metal cation challenge our understanding of magnetism in solids. These materials are high-k dielectrics with degenerate or thermally activated n-type semiconductivity. Conventional super-exchange or double-exchange interactions cannot produce long-range magnetic order at concentrations of magnetic cations of a few percent. We propose that ferromagnetic exchange here, and in dilute ferromagnetic nitrides, is mediated by shallow donor electrons that form bound magnetic polarons, which overlap to create a spin-split impurity band. The Curie temperature in the mean-field approximation varies as (xdelta)(1/2) where x and delta are the concentrations of magnetic cations and donors, respectively. High Curie temperatures arise only when empty minority-spin or majority-spin d states lie at the Fermi level in the impurity band. The magnetic phase diagram includes regions of semiconducting and metallic ferromagnetism, cluster paramagnetism, spin glass and canted antiferromagnetism.

Donor impurity band exchange in dilute ferromagnetic oxides.

A mean-field phase diagram for conformationally symmetric diblock melts using the standard Gaussian polymer model is presented. Our calculation, which traverses the weak- to strong-segregation regimes, is free of traditional approximations. Regions of stability are determined for disordered (DIS) melts and for ordered structures including lamellae (L), hexagonally packed cylinders (H), body-centered cubic spheres (QIm3m), close-packed spheres (CPS), and the bicontinuous cubic network with Ia3d symmetry (QIa3d). The CPS phase exists in narrow regions along the order−disorder transition for χN ≥ 17.67. Results suggest that the QIa3d phase is not stable above χN ∼ 60. Along the L/QIa3d phase boundaries, a hexagonally perforated lamellar (HPL) phase is found to be nearly stable. Our results for the bicontinuous Pn3m cubic (QPn3m) phase, known as the OBDD, indicate that it is an unstable structure in diblock melts. Earlier approximation schemes used to examine mean-field behavior are reviewed, and compa...

Unifying Weak- and Strong-Segregation Block Copolymer Theories

This review presents an overview of the thermal properties of mesoscopic structures. The discussion is based on the concept of electron energy distribution, and, in particular, on controlling and probing it. The temperature of an electron gas is determined by this distribution: refrigeration is equivalent to narrowing it, and thermometry is probing its convolution with a function characterizing the measuring device. Temperature exists, strictly speaking, only in quasiequilibrium in which the distribution follows the Fermi-Dirac form. Interesting nonequilibrium deviations can occur due to slow relaxation rates of the electrons, e.g., among themselves or with lattice phonons. Observation and applications of nonequilibrium phenomena are also discussed. The focus in this paper is at low temperatures, primarily below $4\phantom{\rule{0.3em}{0ex}}\mathrm{K}$, where physical phenomena on mesoscopic scales and hybrid combinations of various types of materials, e.g., superconductors, normal metals, insulators, and doped semiconductors, open up a rich variety of device concepts. This review starts with an introduction to theoretical concepts and experimental results on thermal properties of mesoscopic structures. Then thermometry and refrigeration are examined with an emphasis on experiments. An immediate application of solid-state refrigeration and thermometry is in ultrasensitive radiation detection, which is discussed in depth. This review concludes with a summary of pertinent fabrication methods of presented devices.

/pdf/opportunities-for-mesoscopics-in-thermometry-and-10z63yzsh2.pdf

Opportunities for mesoscopics in thermometry and refrigeration: Physics and applications

There is a critical need for new energy-efficient solutions to separate oil-water mixtures, especially those stabilized by surfactants. Traditional membrane-based separation technologies are energy-intensive and limited, either by fouling or by the inability of a single membrane to separate all types of oil-water mixtures. Here we report membranes with hygro-responsive surfaces, which are both superhydrophilic and superoleophobic, in air and under water. Our membranes can separate, for the first time, a range of different oil-water mixtures in a single-unit operation, with >99.9% separation efficiency, by using the difference in capillary forces acting on the two phases. Our separation methodology is solely gravity-driven and consequently is expected to be highly energy-efficient. We anticipate that our separation methodology will have numerous applications, including the clean-up of oil spills, wastewater treatment, fuel purification and the separation of commercially relevant emulsions.

/pdf/hygro-responsive-membranes-for-effective-oil-water-82wceinzbr.pdf

Hygro-responsive membranes for effective oil–water separation

We have studied the ordering dynamics of a two-dimensional system which consists of a single layer of spherical block copolymer microdomains in a thin film. We follow the annealing process after a quench from the disordered state by electron microscopy and time-lapse atomic force microscopy. At late times the orientational correlation length ξ6 of the microdomain lattice exhibits a t1/4 temporal power law. We compare the time evolution of the densities of dislocations, disclinations and the dislocation orientational correlation function. While most disclinations condense into dislocations and most dislocations condense into "grain boundaries", the dynamics appear to involve the interplay of disclinations and lines of dislocations. Rather than isolated grains shrinking, the most frequently observed process is the collapse of a smaller grain which resides on the boundary of two larger grains.

https://iopscience.iop.org/article/10.1209/epl/i2004-10126-5/pdf

Pattern coarsening in a 2D hexagonal system

Enhanced Order of Block Copolymer Cylinders in Single‐Layer Films Using a Sweeping Solidification Front

An electrically passive device and method for in-situ acoustic emission, and/or releasing, sampling and/or measuring of a fluid or various material(s) is provided The device may provide a robust timing mechanism to release, sample and/or perform measurements on a predefined schedule, and, in various embodiments, emits an acoustic signal sequence(s) that may be used for triangulation of the device position within, for example, a hydrocarbon reservoir or a living body

Passive Micro-vessel and Sensor

A method and apparatus is disclosed for providing shear-induced alignment of nanostructures, such as spherical nanodomains, self-assembled nanodomains, and particles, in thin films, such as block copolymer (BCP) thin films. A silicon substrate is provided, and a thin film is formed on the substrate. A pad is then applied to the thin film, and optionally, a weight can be positioned on the pad. Optionally, a thin fluid layer can be formed between the pad and the thin film to transmit shear stress to the thin film. The thin film is annealed and the pad slid in a lateral direction with respect to the substrate to impart a shear stress to the thin film during annealing. The shear stress aligns the nanostructures in the thin film. After annealing and application of the shear stress, the pad is removed, and the nanostructures are uniformly aligned.

Method and apparatus for providing shear-induced alignment of nanostructure in thin films

We present a fabrication process of low-cost superlattices and simulations related with the heat dissipation on them. The influence of the interfacial roughness on the thermal conductivity of semiconductor/semiconductor superlattices was studied by equilibrium and non-equilibrium molecular dynamics and on the Kapitza resistance of superlattice's interfaces by equilibrium molecular dynamics. The non-equilibrium method was the tool used for the prediction of the Kapitza resistance for a binary semiconductor/metal system. Physical explanations are provided for rationalizing the simulation results. 68.65.Cd, 66.70.Df, 81.16.-c, 65.80.-g, 31.12.xv

/pdf/thermal-conductivity-and-thermal-boundary-resistance-of-1pxxzsijqg.pdf

Thermal conductivity and thermal boundary resistance of nanostructures

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