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

How to effectively utilize low and medium temperature energy is one of the solutions to alleviate the energy shortage and environmental pollution problems. In the past twenty years, because of its feasibility and reliability, organic Rankine cycle has received widespread attentions and researches. In this paper, it reviews the selections of working fluids and expanders for organic Rankine cycle, including an analysis of the influence of working fluids' category and their thermodynamic and physical properties on the organic Rankine cycle's performance, a summary of pure and mixed working fluids' screening researches for organic Rankine cycle, a comparison of pure and mixture working fluids' applications and a discussion of all types of expansion machines' operating characteristics, which would be beneficial to select the optimal working fluid and suitable expansion machine for an effective organic Rankine cycle system.

A review of working fluid and expander selections for organic Rankine cycle

Annual Energy Outlook

Developing thermoelectric materials with superior performance means tailoring interrelated thermoelectric physical parameters – electrical conductivities, Seebeck coefficients, and thermal conductivities – for a crystalline system. High electrical conductivity, low thermal conductivity, and a high Seebeck coefficient are desirable for thermoelectric materials. Therefore, knowledge of the relation between electrical conductivity and thermal conductivity is essential to improve thermoelectric properties. In general, research in recent years has focused on developing thermoelectric structures and materials of high efficiency. The importance of this parameter is universally recognized; it is an established, ubiquitous, routinely used tool for material, device, equipment and process characterization both in the thermoelectric industry and in research. In this paper, basic knowledge of thermoelectric materials and an overview of parameters that affect the figure of merit ZT are provided. The prospects for the optimization of thermoelectric materials and their applications are also discussed.

A review on thermoelectric renewable energy: Principle parameters that affect their performance

The process chain of energy conversion from primary energy carriers to final energy use is subject to several losses. Especially in end use, vast amounts of converted energy occur as waste heat, which is often released to the environment. In terms of raising energy efficiency and reducing the energy consumption, such waste heat needs to be used. To date, some studies or investigations about industrial waste heat of selected countries have been carried out, but other sectors like commerce were not considered. Therefore, this work presents a novel top-down approach for the estimation of waste heat potential of the most common sectors of end use (transportation, industrial, commercial and residential) including electricity generation on a global scale. It also deals with the temperature distribution of this unused energy. The evaluation reveals that 72% of the global primary energy consumption is lost after conversion. In further detail, 63% of the considered waste heat streams arise at a temperature below 100 °C in which electricity generation has the largest share followed by transportation and industry.

Estimating the global waste heat potential

Knocking combustion has been extensively studied in internal combustion engines in order to achieve higher thermal efficiency. However, the inherent mechanism for knocking combustion under homogeno...

Strong knocking characteristics under compression ignition conditions with high pressures

A numerical model for a thermally regenerative electrochemical cycled flow battery for low-temperature thermal energy harvesting

In the present study, a novel model is proposed to evaluate the lower flammability limit (LFL) of alkane diluted with CO2. The LFL model is based on flame phenomenon simulation (FS-LFL). The model consists of combustion, turbulence, and igniter models, which are used to characterise the combustion based on the chemical kinetics and CFD, which is not feasible with traditional methods. The flame simulation phenomenon was validated by contrast with experiment and same criterion of flammability limit in the experiment was adopted. The FS-LFL model was used to predict the LFLs of a propane-CO2 mixture and propane at various temperatures. The model performance was analysed by comparing the results with experimental data and predictions obtained from existing methods. The AARDs between the predicted and experimentally determined LFLs of the propane-CO2 mixture are 0.34%, 1.19%, and 1.35% at 30°C, 50°C, and 70°C, respectively. The model also has a good predictive power with respect to the LFLs of propane at initial temperatures ranging from 30°C-300°C, with an AARD of 2.10%. When the dilution of CO2 is 90%, the model yields a better result due to the utilisation of the chemical kinetics mechanism. This result is instructive for the use of this method in the prediction of upper flammability limits.

A lower flammability limit prediction model of alkane-CO2 mixtures based on flame phenomenon simulation

An experimental and modeling study on the oxidation of ammonia and n-heptane with JSR

This article studies the influence of cylinder liner distortion on piston ring kinetic characteristic and oil consumption on a single cylinder natural aspirated direct injection-diesel four-stroke engine. The distance between the groove and the piston ring is tested with the consideration of different cylinder liner distortions at different speeds when the oil thrown into the combustion chamber is also collected and measured during the operation with the application of the motoring test method. A conclusion can be drawn that oil thrown into the combustion chamber increases with the cylinder liner distortion getting more complex. The reason is that the sealing function of the ring is weakened with bad adherence of the ring to the cylinder liner when the distance between cylinder liner and piston ring increases.

Gequn Shu

Papers

Strong knocking characteristics under compression ignition conditions with high pressures

A numerical model for a thermally regenerative electrochemical cycled flow battery for low-temperature thermal energy harvesting

A lower flammability limit prediction model of alkane-CO2 mixtures based on flame phenomenon simulation

An experimental and modeling study on the oxidation of ammonia and n-heptane with JSR

A study on the influence of cylinder liner distortion on piston ring kinetic characteristic and lubricating oil consumption