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

Carbon capture and storage (CCS) is broadly recognised as having the potential to play a key role in meeting climate change targets, delivering low carbon heat and power, decarbonising industry and, more recently, its ability to facilitate the net removal of CO2 from the atmosphere. However, despite this broad consensus and its technical maturity, CCS has not yet been deployed on a scale commensurate with the ambitions articulated a decade ago. Thus, in this paper we review the current state-of-the-art of CO2 capture, transport, utilisation and storage from a multi-scale perspective, moving from the global to molecular scales. In light of the COP21 commitments to limit warming to less than 2 °C, we extend the remit of this study to include the key negative emissions technologies (NETs) of bioenergy with CCS (BECCS), and direct air capture (DAC). Cognisant of the non-technical barriers to deploying CCS, we reflect on recent experience from the UK's CCS commercialisation programme and consider the commercial and political barriers to the large-scale deployment of CCS. In all areas, we focus on identifying and clearly articulating the key research challenges that could usefully be addressed in the coming decade.

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Carbon capture and storage (CCS): the way forward

Single-phase Convective Heat Transfer in Microchannels: a Review of Experimental Results

The purpose of this literature review is to compare different cooling technologies currently in development in research laboratories that are competing to solve the challenge of cooling the next generation of high heat flux computer chips. Today, most development efforts are focused on three technologies: liquid cooling in copper or silicon micro-geometry heat dissipation elements, impingement of liquid jets directly on the silicon surface of the chip, and two-phase flow boiling in copper heat dissipation elements or plates with numerous microchannels. The principal challenge is to dissipate the high heat fluxes (current objective is 300 W/cm2) while maintaining the chip temperature below the targeted temperature of 85°C, while of second importance is how to predict the heat transfer coefficients and pressure drops of the cooling process. In this study, the state of the art of these three technologies from recent experimental articles (since 2003) is analyzed and a comparison of the respective merits and ...

State of the Art of High Heat Flux Cooling Technologies

Additive manufacturing enables fabrication of materials with intricate cellular architecture, whereby progress in 3D printing techniques is increasing the possible configurations of voids and solids ad infinitum. Examples are microlattices with graded porosity and truss structures optimized for specific loading conditions. The cellular architecture determines the mechanical properties and density of these materials and can influence a wide range of other properties, e.g., acoustic, thermal, and biological properties. By combining optimized cellular architectures with high-performance metals and ceramics, several lightweight materials that exhibit strength and stiffness previously unachievable at low densities were recently demonstrated. This review introduces the field of architected materials; summarizes the most common fabrication methods, with an emphasis on additive manufacturing; and discusses recent progress in the development of architected materials. The review also discusses important application...

Pei-Xue Jiang

Papers

Thermal hydraulic performance of small scale micro-channel and porous-media heat-exchangers

Particular characteristics of transcritical CO2 refrigeration cycle with an ejector

Numerical investigation of forced convection heat transfer in porous media using a thermal non-equilibrium model

Experimental and numerical investigation of convection heat transfer of CO2 at supercritical pressures in a vertical tube at low Reynolds numbers

Experimental Investigation of Convection Heat Transfer of CO2 at Super-Critical Pressures in Vertical Mini Tubes and in Porous Media