This study predicts the absolute values of heat capacities from the molecular formula per monomer for main-chain-type polymers below the glass transition temperature. The frequencies of the skeletal and group-vibration modes are calculated using the Tarasov and Einstein equations, respectively, and the heat-capacity differences at constant pressure and constant volume are used to correct the predicted heat capacity. The contributes of skeletal vibrations to the heat capacity can be expressed by one- and three-dimensional Tarasov equations, and the contribution of group vibrations can be determined by summing the group-vibration heat capacities for functional groups and atoms constituting the monomer as obtained from the Einstein equation. The absolute value of the heat capacity is predicted from this combination of equations. The heat capacities of poly(4-methyl-1-pentene) are predicted within an error range of 8.0% from 90 to 180 K and ±2.0% from 180 to 300 K. The heat capacities of poly(vinyl benzoate) are within ±2.0% agreement from 190 to 350 K, while for poly(1,4-butylene adipate), the agreement is within ±2.0% from 80 to 200 K. This study predicted the absolute values of the heat capacities from the molecular formula per monomer for a main-chain-type polymer below the T g . The calculations combined the Tarasov equation, the Einstein equation, and the ( C p − C V ) correction term, accounting for the degrees of freedom of the monomer unit. The difference of predicted and experimental heat capacities of poly(4-methyl-1-pentene) was within 8.0% from 90 to 180 K and within ±2.0% agreement from 180 to 300 K. For poly(vinyl benzoate), the values were within ±2.0% from 190 to 350 K, and for poly(1,4-butylene adipate), they were within ±2.0% from 80 to 200 K. The predicted heat capacity was accurate, especially in the high-temperature region above 180 K.

中文翻译：

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玻璃化转变温度以下主链型聚合物热容量的预测

该研究根据每个单体的分子式预测了低于玻璃化转变温度的主链型聚合物的热容绝对值。分别使用 Tarasov 和 Einstein 方程计算骨架和群振动模式的频率，并使用恒定压力和恒定体积下的热容量差异来校正预测的热容量。骨架振动对热容的贡献可以用一维和三维塔拉索夫方程表示，群振动的贡献可以通过对构成单体的官能团和原子的群振动热容求和来确定，如下式爱因斯坦方程。热容量的绝对值是从这个等式组合中预测出来的。预测聚（4-甲基-1-戊烯）的热容在 90 到 180 K 的误差范围内为 8.0%，从 180 到 300 K 的误差范围为 ±2.0%。聚（苯甲酸乙烯酯）的热容在 ±从 190 到 350 K 的一致性为 2.0%，而对于聚（1,4-己二酸丁二醇酯），从 80 到 200 K 的一致性在 ±2.0% 范围内。该研究预测了每个单体分子式的热容绝对值对于低于 T g 的主链型聚合物。计算结合了塔拉索夫方程、爱因斯坦方程和 (C p - CV ) 校正项，说明了单体单元的自由度。聚（4-甲基-1-戊烯）的预测热容和实验热容的差异在 90 到 180 K 范围内为 8.0%，在 180 到 300 K 范围内为 ±2.0%。对于聚（苯甲酸乙烯酯），这些值是±2以内。