Controlling the aqueous solubility of PNIPAM with hydrophobic molecular units
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- 作者：Rahul Singha ; Sanket A. Deshmukhb ; sanket@anl.gov" class="auth_mail" title="E-mail the corresponding author ; Ganesh Kamathb ; Subramanian K.R.S. Sankaranarayananb ; Ganesh Balasubramaniana ; bganesh@iastate.edu" class="auth_mail" title="E-mail the corresponding author
- 关键词：Molecular dynamics ; Polymers ; Radial distribution function ; Hydrogen bonding
- 刊名：Computational Materials Science
- 出版年：2017
- 出版时间：January 2017
- 年：2017
- 卷：126
- 期：Complete
- 页码：191-203
- 全文大小：3385 K
文摘
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PNIPAM and PS oligomers and their co-polymers are simulated in water below and above the PNIPAM LCST.
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LCST of pure PNIPAM is strongly associated with structural changes in the proximal water molecules.
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Coil-to-globule transition in PNIPAM present in co-polymers promotes faster dehydration above LCST.
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Increase in PS units in PNIPAM-co-PS co-polymers accelerates the coil-to-globule transition.