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5. Calculating the infrared spectrum of water embedded in a Nylon-6 polymer using anharmonic vibrationa

Calculating the infrared spectrum of water embedded in a Nylon-6 polymer using anharmonic vibrationa

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：liujmjm

【摘 要】

：

In this study we examined the nonbonding interactions between water and a nylon-6 membrane using molecular dynamics to determine the global structure and dynamics of the membrane.

【作 者】

：

B.Thomsen K.Yagi Y.Sugita 

【机 构】

：

Theoretical Molecular Science Laboratory,RIKEN,2-1 Hirosawa,Wako,Saitama 351-0198,Japan

【出 处】

：

The 15th ICQC International Congress of Quantum Chemistry(第1

【发表日期】

：

2015年5期

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In this study we examined the nonbonding interactions between water and a nylon-6 membrane using molecular dynamics to determine the global structure and dynamics of the membrane.

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