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Fluctuation Effects in Semiflexible Diblock Copolymers
ACS Macro Letters ( IF 5.1 ) Pub Date : 2017-12-19 00:00:00 , DOI: 10.1021/acsmacrolett.7b00638 Shifan Mao 1 , Quinn MacPherson 2 , Andrew J Spakowitz 3
ACS Macro Letters ( IF 5.1 ) Pub Date : 2017-12-19 00:00:00 , DOI: 10.1021/acsmacrolett.7b00638 Shifan Mao 1 , Quinn MacPherson 2 , Andrew J Spakowitz 3
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We present a simulation study of the equilibrium thermodynamic behavior of semiflexible diblock copolymer melts. Using discretized wormlike chains and field-theoretic Monte Carlo, we find that concentration fluctuations play a critical role in controlling phase transitions of semiflexible diblock copolymers. Polymer flexibility and aspect ratio control the order–disorder transition Flory–Huggins parameter χODTN. For polymers with low aspect ratios, fluctuations strongly elevate the phase transition χODTN at finite molecular weights. For high aspect-ratio polymers, chain semiflexibility decreases the phase transition χODTN. We find that the simulated phase behavior agrees well with our recently developed fluctuation theory based on wormlike chain configurations and a one-loop treatment of concentration fluctuations.
中文翻译：
半柔性二嵌段共聚物的波动效应
我们对半柔性二嵌段共聚物熔体的平衡热力学行为进行了模拟研究。使用离散的蠕虫状链和场论蒙特卡罗，我们发现浓度波动在控制半柔性二嵌段共聚物的相变中起着关键作用。聚合物柔韧性和纵横比控制有序-无序转变 Flory-Huggins 参数 χ ODT N。对于具有低纵横比的聚合物，波动强烈提升有限分子量下的相变 χ ODT N。对于高纵横比聚合物，链半柔韧性降低相变 χ ODT N. 我们发现模拟的相行为与我们最近开发的基于蠕虫链配置的波动理论和浓度波动的单环处理非常吻合。
更新日期：2017-12-19
中文翻译：
半柔性二嵌段共聚物的波动效应
我们对半柔性二嵌段共聚物熔体的平衡热力学行为进行了模拟研究。使用离散的蠕虫状链和场论蒙特卡罗，我们发现浓度波动在控制半柔性二嵌段共聚物的相变中起着关键作用。聚合物柔韧性和纵横比控制有序-无序转变 Flory-Huggins 参数 χ ODT N。对于具有低纵横比的聚合物，波动强烈提升有限分子量下的相变 χ ODT N。对于高纵横比聚合物，链半柔韧性降低相变 χ ODT N. 我们发现模拟的相行为与我们最近开发的基于蠕虫链配置的波动理论和浓度波动的单环处理非常吻合。
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