Jiang Tao, Wu Jianzhong
Department of Chemical and Environmental Engineering, University of California, Riverside, California 92521, USA.
J Chem Phys. 2007 Jul 21;127(3):034902. doi: 10.1063/1.2751497.
We present a hybrid method to investigate the isotropic-nematic (I-N) transition in athermal solutions of rod-coil copolymers. This method incorporates the scaled-particle theory for semiflexible chains with two-chain Monte Carlo simulation for the osmotic second virial coefficient and for the angle-dependent excluded volume. We compare the theoretical prediction with Monte Carlo simulations for fused rod-coil copolymers and find good agreement for both the equation of state and the orientational order parameter. The theory is also used to examine the effects of the bond length, the chain length, and the chain composition on orientational ordering in athermal solutions of rod-coil block copolymers. It predicts I-N transition in rod-coil copolymers with fixed rod length but a variable flexible tail in good agreement with experiments.
我们提出了一种混合方法来研究棒-线团共聚物无热溶液中的各向同性-向列相（I-N）转变。该方法将半柔性链的定标粒子理论与用于渗透压第二维里系数和角度相关排斥体积的双链蒙特卡罗模拟相结合。我们将理论预测与熔融棒-线团共聚物的蒙特卡罗模拟进行比较，发现状态方程和取向序参量都有很好的一致性。该理论还用于研究键长、链长和链组成对棒-线团嵌段共聚物无热溶液中取向有序性的影响。它预测了具有固定棒长但柔性尾可变的棒-线团共聚物中的I-N转变，与实验结果吻合良好。
