Helical structure of linear homopolymers

S. Bolboacă, L. Jäntschi
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引用次数: 1

Abstract

. The aim of our research was to conduct a computational study on helical geometries of several homopolymers. Simple helix of polymers with seventeen (poly(lactic acid)) or eighteen (poly(1-chloro-trans-1-butenylene), poly(1-methyl-trans-1-butenylene), poly(1,4,4-trifluoro-trans-1-butenylene), polyacrylonitrile and respectively polychlorotrifluoroethylene) monomers were investigated. The X, Y, and Z coordinates obtained after optimization of the geometry of polymers were used as input data to identify the rotation and translation of the coordinates and respectively the coefficient of the helix. The values of interest were calculated by minimization of residuals using two different protocols. The first protocol investigated the whole polymer by imposing (step a fixed value of the helix by minimization of if the monomer (one or two) from each end of the is or not an outlier of the helical geometry of the
线性均聚物的螺旋结构
。我们的研究目的是对几种均聚物的螺旋几何进行计算研究。研究了17个(聚乳酸)或18个(聚(1-氯反式-1-丁烯)、聚(1-甲基反式-1-丁烯)、聚(1,4,4-三氟反式-1-丁烯)、聚丙烯腈和聚三氟氯乙烯)单体的简单螺旋聚合物。将聚合物几何优化后得到的X、Y、Z坐标作为输入数据,分别识别坐标的旋转、平移和螺旋系数。使用两种不同的方案通过残差最小化来计算感兴趣的值。第一个方案通过最小化单体(一个或两个)来施加(步骤)固定的螺旋值来研究整个聚合物的螺旋几何是否是异常值
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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