| Budget Amount *help |
¥24,180,000 (Direct Cost: ¥18,600,000、Indirect Cost: ¥5,580,000)
Fiscal Year 2019: ¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2018: ¥7,670,000 (Direct Cost: ¥5,900,000、Indirect Cost: ¥1,770,000)
Fiscal Year 2017: ¥7,930,000 (Direct Cost: ¥6,100,000、Indirect Cost: ¥1,830,000)
Fiscal Year 2016: ¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
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| Outline of Final Research Achievements |
Functions of most of organic thermoelectronic materials (OTMs) are highly dependent on the pH of their solutions. When considering constant pH conditions of these materials, the molecular systems have to permit a net-charge. This fact becomes a fatal problem on molecular simulations using conventional intermolecular interaction calculation methods that based on a charge neutrality. To solve the problem, we developed a novel intermolecular interaction calculation method which is able to use on net-charge systems.
Physical properties of OTMs are basically polymeric properties that require long-time scale observations on large-scale molecular systems. This fact indicates the difficulty to estimate physical properties of OTMs from only atomistic molecular dynamics simulations. To resolve the difficulty, we developed a multi-scale molecular dynamics simulation scheme combining atomistic and coarse-grained molecular dynamics simulations of polymers.
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