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

Multiscale modeling and simulation of polymer nanocomposites

Due to their atomically precise structures and intriguing chemical/physical properties, metal nanoclusters are an emerging class of modular nanomaterials. Photo-luminescence (PL) is one of their most fascinating properties, due to the plethora of promising PL-based applications, such as chemical sensing, bio-imaging, cell labeling, phototherapy, drug delivery, and so on. However, the PL of most current nanoclusters is still unsatisfactory-the PL quantum yield (QY) is relatively low (generally lower than 20%), the emission lifetimes are generally in the nanosecond range, and the emitted color is always red (emission wavelengths of above 630 nm). To address these shortcomings, several strategies have been adopted, and are reviewed herein: capped-ligand engineering, metallic kernel alloying, aggregation-induced emission, self-assembly of nanocluster building blocks into cluster-based networks, and adjustments on external environment factors. We further review promising applications of these fluorescent nanoclusters, with particular focus on their potential to impact the fields of chemical sensing, bio-imaging, and bio-labeling. Finally, scope for improvements and future perspectives of these novel nanomaterials are highlighted as well. Our intended audience is the broader scientific community interested in the fluorescence of metal nanoclusters, and our review hopefully opens up new horizons for these scientists to manipulate PL properties of nanoclusters. This review is based on publications available up to December 2018.

Tailoring the photoluminescence of atomically precise nanoclusters.

ConspectusThe vast amount of plastic waste emitted into the environment and the increasing concern of potential harm to wildlife has made microplastic and nanoplastic pollution a growing environmental concern. Plastic pollution has the potential to cause both physical and chemical harm to wildlife directly or via sorption, concentration, and transfer of other environmental contaminants to the wildlife that ingest plastic. Small particles of plastic pollution, termed microplastics (>100 nm and <5 mm) or nanoplastics (<100 nm), can form through fragmentation of larger pieces of plastic. These small particles are especially concerning because of their high specific surface area for sorption of contaminants as well as their potential to translocate in the bodies of organisms. These same small particles are challenging to separate and identify in environmental samples because their size makes handling and observation difficult. As a result, our understanding of the environmental prevalence of nanoplastics and ...

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Separation and Analysis of Microplastics and Nanoplastics in Complex Environmental Samples

The surge of interest in and scientific publications on the structure and properties of nanocomposites has made it rather difficult for the novice to comprehend the physical structure of these new materials and the relationship between their properties and those of the conventional range of composite materials. Some of the questions that arise are: How should the reinforcement volume fraction be calculated? How can the clay gallery contents be assessed? How can the ratio of intercalate to exfoliate be found? Does polymerization occur in the clay galleries? How is the crystallinity of semi-crystalline polymers affected by intercalation? What role do the mobilities of adsorbed molecules and clay platelets have? How much information can conventional X-ray diffraction offer? What is the thermodynamic driving force for intercalation and exfoliation? What is the elastic modulus of clay platelets? The growth of computer simulation techniques applied to clay materials has been rapid, with insight gained into the structure, dynamics and reactivity of polymer–clay systems. However these techniques operate on the basis of approximations, which may not be clear to the non-specialist. This critical review attempts to assess these issues from the viewpoint of traditional composites thereby embedding these new materials in a wider context to which conventional composite theory can be applied. (210 references)

A critical appraisal of polymer-clay nanocomposites.

Asphalt mix design involves a number of tasks culminating in a laboratory estimation of suitable asphalt binder content which is recommended for bulk manufacture of the mix. Generally, the suitable binder content is that which on an average satisfy the specification limits. However, due to inherent material variability, there exists a possibility that all samples (or batches) of a mix designed with a suitable binder content may not always satisfy the specification requirements. The present paper aims to highlight this variability involved in the asphalt mix design process and develop a procedure to estimate the reliability of a particular mix design. This study is based on Indian specifications, where mix design, like in many other countries, is performed in accordance with Marshall method. As an example, experiments have been conducted to determine the reliability of an asphalt concrete mix. Using the same approach, reliability of asphalt mix design for any other mix and mix design procedure can be suitably derived.

Determining Reliability of an Asphalt Mix Design: Case of Marshall Method

Application of nanomechanical response of wrinkled thin films in surface feature generation

We report a novel approach for the fabrication of porous polymer films and their self-folding behavior in response to water. In this approach, the poly(vinyl alcohol) (PVA) films of tunable porosity are prepared by direct casting of aqueous PVA solution into a nonsolvent, isopropyl alcohol (IPA). The method developed is simple, efficient and low-cost. The results presented provide a modular route to tune the distribution of pores across the film thickness by varying the volume of nonsolvent and the polymer solution. We show that asymmetric porous polymer films (which consist of pores across a certain thickness of the film in the plane perpendicular to its surface) as well as symmetric porous polymer films (which have pores across the entire film) can be fabricated by this versatile method. The percentage of pores in the polymer film calculated as , where tp is the thickness of the film across which the pores exist and ttotal is the total thickness of the film, can be tuned over a wide range. The emanated porous PVA films are found to show self-folding behaviour in response to water. Our results indicate that the pore architecture in the films significantly enhances the actuation speed. The self-folding originating due to the diffusion of water molecules across the film is observed to occur in a controlled and predictable manner for the films with 60% pores and above. A detailed study of the folding characteristics and actuation speed in relation to folding time is substantiated.

Pijush Ghosh

Papers

Determining Reliability of an Asphalt Mix Design: Case of Marshall Method

Application of nanomechanical response of wrinkled thin films in surface feature generation

Engineering polymer film porosity for solvent triggered actuation.

Non-affine deformation of free volume during strain dependent diffusion in polymer thin films

Pile-up response of polymer thin films to static and dynamic loading