| 研究課題/領域番号 |
18K03983
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| 研究機関 | 九州大学 |
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研究代表者 |
Cannon James 九州大学, 工学研究院, 准教授 (80648866)
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| 研究期間 (年度) |
2018-04-01 – 2021-03-31
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| キーワード | alcohol / simulation / nano-scale / thermophysical / water / coolant |
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| 研究実績の概要 |
As originally planned, the first year of this project concerned the development of a robust computational methodology for evaluation of key thermophysical properties in a timely manner. This has involved the evaluation and subsequent implementation of techniques to efficiently evaluate thermophysical properties, and furthermore, development of the computational system to automate the evaluation of the many quantities involved so that they may be incorporated into optimisation routines in the future.
As a consequence, the first focus has been on relatively simple molecular systems; small linear alcohols and water; in order to build robust capability before branching out to more complex situations such as mixtures. Key thermophysical properties have been evaluated and techniques have been developed to give unique insight into the thermophysical properties, resulting in presentations at several conferences.
The results have provided interesting insights into the mechanisms of thermal conductivity in ethylene glycol and propanol, as well as and the mechanisms of electrical transport in salt-water. In particular, the mechanisms relating a relatively small change in molecular structure with a relatively large change in the thermal conductivity has been elucidated. Furthermore, the mechanisms for the change in electrical conductivity with temperature of a water-salt mixture have been investigated. All of these findings give important insights into the nature of molecular interactions that are important for molecular-based optimisation of desalination.
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| 現在までの達成度 (区分) |
現在までの達成度 (区分)
2: おおむね順調に進展している
理由
The research is judged to be progressing smoothly. Development of the relevant techniques has progressed to the point that rapid calculation of thermophysical properties of simple liquids is possible, and multiple meaningful results have been generated as a consequence. The main simulation software, Lammps, couples well with the in-house developed software for analysing the results and evaluating the thermophysical properties. One point that did not go as smoothly as expected was the extent of development of automation of the calculations. For full-speed optimisation it will be necessary to further reduce the required human input into the analysis cycle, and while significant progress has been made to automate much of the decision-making required to output the final thermo-physical quantity of progress, further work is required to reduce this further.
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| 今後の研究の推進方策 |
Initial results have given some interesting initial insights into the mechanisms of the thermophysical properties of interest, and the following year will be used to go into more depth regarding the physical origins of those mechanisms. By gaining a greater insight into those mechanisms, it is hoped that this work will contribute to a wider understanding of these mechanisms of interest, and help to inform the optimisation of liquid coolants. The properties of interest will be expanded to include other important thermophysical quantities such as viscosity.
Concurrently, the optimisation routines will continue to be developed, so that testing of new molecular structures becomes quicker and easier to do. If there is time, consideration of more complex molecules and even mixtures will be considered.
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| 次年度使用額が生じた理由 |
The main reason for the remaining funds is that the employment of professional programming support was less utilised than expected. The first stage of employment of the support was successful but the implementation of support for the 2nd stage requires further confirmation and analysis before proceeding, to ensure most effective use of funds. That analysis is still ongoing, and hence the remaining budget for this year.
The plan is to continue the analysis, and then make the decision regarding the best use of funds based on the results of that analysis. Other funds meanwhile will be used to ensure that computational resources are adequate for the large amount of computational power required for these calculations, as well as presentation of results at conferences.
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