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  5. Study of the Equilibrium Swelling of Poly(methyl methacrylate-co-n-butyl methacrylate) Immersed in W

Study of the Equilibrium Swelling of Poly(methyl methacrylate-co-n-butyl methacrylate) Immersed in W

来源 :第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018) | 被引量 : 0次 | 上传用户：xszr1112
【摘 要】
：
　　Fully atomistic molecular dynamics(MD)simulations are employed to study the swelling behavior of poly(methyl methacrylate-co-n-butyl methacrylate)(P(MMA-co-
【作 者】
：
Dongcai Cheng Zhixiong Huang Zhangji Ye Runtao Ren Jingjing Wang Chongshu Huang 
【机 构】
：
CollegeofMaterialsScienceandTechnology&KeyLaboratoryofSpecialFunctionalMaterialsoftheMinistryofEduca
【出 处】
：
第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018)
【发表日期】
：
2018年5期
【关键词】
：
Molecular simulation Equilibrium swelling Chemical potential Solvation free ener 
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　　Fully atomistic molecular dynamics(MD)simulations are employed to study the swelling behavior of poly(methyl methacrylate-co-n-butyl methacrylate)(P(MMA-co-n-BMA))immersed in water.The chemical potential of water is calculated using the thermodynamic integration method to estimate the equilibrium swelling(ES)point.The solvation free energy,radial distribution functions(RDFs)and water structures are investigated to study the swelling process.
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