| Summary: | 碩士 === 國立清華大學 === 化學工程學系 === 99 === This research, use dissipative particle dynamics simulations,in order to expand the space and time scales,and study the water molecules in the mesoscale electrostatic induction behavior.In past,the electrostatic induction potential regular used Ewald summation,in order to avoid the molecular distance is greater than cut-off radius,the electrostatic potential energy will be divergent problems.Ewald Summation application to mesoscopic systems dissipative particle dynamics simulation,the distance between the molecules is zero,the potential divergence will occur.Until recent years,this problem has been resolved.Therefore,the purpose of this research is divided into five parts: I.Set up the Ewald summation system and verify system. II.From micro to meso,verify Ewald summation correction equation. III.Set up the Ewald summation in the dissipative particle dynamics simulation system. IV.Set up the Diffusion system and verify system. V.Use the dissipative particle dynamics simulation,understand the water molecules in the mesoscale electrostatic induction behavior and prediction the diffusion coefficient. From the result,Know increase the partial charge,the diffusion coefficient will decrease.Fixed charge,the Nm increase,the diffusion coefficient will decrease,because the mass impact is large than static electricity. Key words: Dissipative particle dynamics 、Ewald summation、Electrostatic induction、Water molecules
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