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

The boundary layer equations for plane, incompressible, and steady flow are 

$$\matrix{ {u{{\partial u} \over {\partial x}} + v{{\partial u} \over {\partial y}} = - {1 \over \varrho }{{\partial p} \over {\partial x}} + v{{{\partial ^2}u} \over {\partial {y^2}}},} \cr {0 = {{\partial p} \over {\partial y}},} \cr {{{\partial u} \over {\partial x}} + {{\partial v} \over {\partial y}} = 0.} \cr }$$

Boundary Layer Theory

The electrochemical biosensor is one of the typical sensing devices based on transducing the biochemical events to electrical signals. In this type of sensor, an electrode is a key component that is employed as a solid support for immobilization of biomolecules and electron movement. Thanks to numerous nanomaterials that possess the large surface area, synergic effects are enabled by improving loading capacity and the mass transport of reactants for achieving high performance in terms of analytical sensitivity. We categorized the current electrochemical biosensors into two groups, carbon-based (carbon nanotubes and graphene) and non-carbon-based nanomaterials (metallic and silica nanoparticles, nanowire, and indium tin oxide, organic materials). The carbon allotropes can be employed as an electrode and supporting scaffolds due to their large active surface area as well as an effective electron transfer rate. We also discussed the non-carbon nanomaterials that are used as alternative supporting components of the electrode for improving the electrochemical properties of biosensors. Although several functional nanomaterials have provided the innovative solid substrate for high performances, developing on-site version of biosensor that meets enough sensitivity along with high reproducibility still remains a challenge. In particular, the matrix interference from real samples which seriously affects the biomolecular interaction still remains the most critical issues that need to be solved for practical aspect in the electrochemical biosensor.

/pdf/electrochemical-biosensors-perspective-on-functional-y3ewvsjszu.pdf

Electrochemical biosensors: perspective on functional nanomaterials for on-site analysis.

Recent advances in membrane technologies for hydrogen purification

The recent development of nanoscale fillers, such as carbon nanotubes, graphene, and nanocellulose, allows the functionality of polymer nanocomposites to be controlled and enhanced. However, conventional synthesis methods of polymer nanocomposites cannot maximise the reinforcement of these nanofillers at high filler content. Approaches for the synthesis of high content filler polymer nanocomposites are suggested to facilitate future applications. The fabrication methods address the design of the polymer nanocomposite architecture, which encompasses one, two, and three dimensional morphologies. Factors that hamper the reinforcement of nanostructures, such as alignment, dispersion of the filler and interfacial bonding between the filler and polymer, are outlined. Using suitable approaches, maximum potential reinforcement of nanoscale fillers can be anticipated without limitations in orientation, dispersion, and the integrity of the filler particle–matrix interface. High filler content polymer composites containing emerging materials such as 2D transition metal carbides, nitrides, and carbonitrides (MXenes) are expected in the future.

/pdf/polymer-nanocomposites-having-a-high-filler-content-27whqfgz46.pdf

Polymer nanocomposites having a high filler content: synthesis, structures, properties, and applications.

This paper provides an overview of recent advances in research on the interfacial characteristics of carbon nanotube–polymer nanocomposites. The state of knowledge about the chemical functionalization of carbon nanotubes as well as the interaction at the interface between the carbon nanotube and the polymer matrix is presented. The primary focus of this paper is on identifying the fundamental relationship between nanocomposite properties and interfacial characteristics. The progress, remaining challenges, and future directions of research are discussed. The latest developments of both microscopy and scattering techniques are reviewed, and their respective strengths and limitations are briefly discussed. The main methods available for the chemical functionalization of carbon nanotubes are summarized, and particular interest is given to evaluation of their advantages and disadvantages. The critical issues related to the interaction at the interface are discussed, and the important techniques for improving the properties of carbon nanotube–polymer nanocomposites are introduced. Additionally, the mechanism responsible for the interfacial interaction at the molecular level is briefly described. Furthermore, the mechanical, electrical, and thermal properties of the nanocomposites are discussed separately, and their influencing factors are briefly introduced. Finally, the current challenges and opportunities for efficiently translating the remarkable properties of carbon nanotubes to polymer matrices are summarized in the hopes of facilitating the development of this emerging area. Potential topics of oncoming focus are highlighted, and several suggestions concerning future research needs are also presented.

/pdf/a-review-of-the-interfacial-characteristics-of-polymer-2xw2lbq2se.pdf

A review of the interfacial characteristics of polymer nanocomposites containing carbon nanotubes

Recent research on the interfacial characteristics of carbon nanotube-polymer nanocomposites is reviewed. The state of knowledge in the characteristics of the interface between the carbon nanotubes and the polymer matrix is presented. Emphasis is placed on the progress of the relationships between interfacial characteristics and nanocomposite properties. Research methodologies used in studying the characteristics of the interface are described. Challenges and opportunities associated with the characterization of the interface are discussed. Critical issues in the research on the interactions at the interface are reviewed, and the advantages and disadvantages of covalent and non-covalent functionalization of carbon nanotubes are delineated. Furthermore, how the properties of the nanocomposites depend on the characteristics of the interface is discussed. The latest developments of the techniques for interface characterization are reviewed, and the strengths and limitations of these techniques are discussed. Potential topics of oncoming focus are finally highlighted.

Junjie Chen

Papers

A review of the interfacial characteristics of polymer nanocomposites containing carbon nanotubes

Interfacial characteristics of carbon nanotube-polymer composites: A review

Hetero-/homogeneous combustion and flame stability of fuel-lean propane–air mixtures over platinum in catalytic micro-combustors

Optimal combustor dimensions for the catalytic combustion of methane-air mixtures in micro-channels

Effect of heat and mass transfer on the combustion stability in catalytic micro-combustors