CAJ | 학술논문

本文采用用分子动力学方法研究了双酚A犁聚碳酸酯的快速拉伸过程.采用COMPASS力场和NPT系综研究了应力应/变关系、能量/应变关系等.应力-应变曲线的研究结果显示,前"屈服点"和后"屈服点"分别为0.14和0.17,应变≤0.05为"弹性区域".0.14<ε_(XX)<1.05的区域为"塑性区域",ε_(XX)>1.05属于"硬化"区.能量-应力关系的研究结果显示,在应力-应变呈线性关系的"弹性区域",体系的总势能及各势能分量随应变增大发生不规则的波动.为了从能量的角度解释PBC-PC在外部拉伸条件下的应变情况,本文还研究了体系总能量与各能量分项,与应变的关系,对链结构与能量分项的关系进行了讨论.
본문채용용분자동역학방법연구료쌍분A리취탄산지적쾌속랍신과정.채용COMPASS력장화NPT계종연구료응력응/변관계、능량/응변관계등.응력-응변곡선적연구결과현시,전"굴복점"화후"굴복점"분별위0.14화0.17,응변≤0.05위"탄성구역".0.14<ε_(XX)<1.05적구역위"소성구역",ε_(XX)>1.05속우"경화"구.능량-응력관계적연구결과현시,재응력-응변정선성관계적"탄성구역",체계적총세능급각세능분량수응변증대발생불규칙적파동.위료종능량적각도해석PBC-PC재외부랍신조건하적응변정황,본문환연구료체계총능량여각능량분항,여응변적관계,대련결구여능량분항적관계진행료토론.
Several quantitative models for the prediction of boiling point (BP) of 80 alkylbenzenes and the molar volume (MV) of 69 alkylbenzenes were developed in this study. Each alkylbenzene was described by a simple set of six numeric codes derived from its molecular formula. With these six numeric codes as input descriptors, multiple linear regression (MLR), nonlinear multivariable regression (NLMR) and artificial neural network (ANN) were applied to build the quantitative structure-property relationship (QSPR) models, respectively. The models show good prediction ability. For the three BP models, the RMS errors are less than 6 cm~3·mol~(-1).