Changes in Intermolecular Interaction Forces Inducing Glass Transition Determined by Three-Dimensional Aggregated Structural Models of Coal

نویسندگان

چکیده

The three-dimensional aggregated structural models of two types coals, A and B, were constructed. It is found that the density Tg qualitatively consistent with values obtained experimentally. coals B calculated using model structures are 315°C 328°C, respectively. effect temperature on distribution cohesive energy was quantitatively elucidated models. (CED) coal greater than at temperatures Tg, CED comparable to B. This implies molecules more strongly in low due hydrogen bonding, intermolecular interaction considered have gradually relaxed above Tg. concluded differences molecular led van der Waals electric different temperatures. changed from attraction repulsion about 450°C 285°C Electric remained an attractive force as increased. mechanism 13°C difference each can be explained by change distribution. Therefore, this used understand thermal behavior molecules, such thermoplasticity.

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ژورنال

عنوان ژورنال: Isij International

سال: 2023

ISSN: ['0915-1559', '1347-5460']

DOI: https://doi.org/10.2355/isijinternational.isijint-2022-547