分子种类中不熔化性表现的热力学解释和判据

IF 1.4 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY AIMS Materials Science Pub Date : 2023-01-01 DOI:10.3934/matersci.2023035
C. Tsioptsias
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引用次数: 0

摘要

物质的热力学性质,例如熔点,在各种应用中都很重要。然而,在某些物质中,加热后观察到的主要影响是分解,在某些情况下还伴有流化。因此,能够预测某一特定物质在加热后是否能够熔化或表现出不能熔化是非常有用的。在这项工作中,提供了分子固体不能熔化的热力学解释,并提出了相应的标准来预测给定物质的熔化能力或不能熔化。一个关键的概念是研究最弱化学键的强度,而不是整个反应焓。这源于这样一个事实,即如果分解发生了,那么,不管分解的程度如何,过渡都不能被认为是熔化。该准则可以与复杂的建模相结合,以获得准确的值。在这里,提出了一种简单的方法,并制定了一个近似的指标,允许快速和大规模的实施准则。该指数基于群体贡献方法的概念(估计最大可能相互作用的焓,${\mathit{\Delta}} H_{max}$)和Trouton规则的扭曲版本(${\mathit{\Delta}} H_{max}$与熔化所需的热量的相关性)。相关因子${x}_{熔化}$为40.6%。该指数成功地应用于各种有机物质,包括(生物)分子的制药/营养保健的兴趣。指数值在- 30和0之间对应于相当高不确定性的边缘情况。正的指数值清楚地表明熔点不能熔化。所提出的指数成功地预测了80%以上所研究物质的熔化能力/不熔化能力。
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Thermodynamic explanation and criterion for the exhibition of melting inability in molecular species
Thermodynamic properties of matter e.g., melting point, are important for various applications. However, in some substances the primary observed effect upon heating is decomposition which in some cases is accompanied by fluidization. Thus, it would be very useful to be able to predict if a given substance will be able to melt or will exhibit melting inability upon heating. In this work, a thermodynamic explanation for the melting inability of molecular solids is provided and a corresponding criterion is proposed for the prediction of melting ability or inability of a given substance. One key concept is to study the strength of the weakest chemical bond rather than overall enthalpy of reaction. This arises from the fact that if decomposition occurs, then, regardless of the extent of decomposition, the transition cannot be considered to be melting. The criterion can be combined with sophisticated modeling in order to derive accurate values. Here, a simple method is proposed and an approximate index is developed which allows for a rapid and massive implementation of the criterion. The index is based on the concept of group contributions methods (estimation of the enthalpy of the maximum possible interactions, ${\mathit{\Delta}} H_{max }$) and on a distorted version of Trouton's rule (correlation of $ {\mathit{\Delta}} H_{max }$ with the heat required for melting). The correlation factor (${x}_{melting}$) was found to be equal to 40.6%. The index is successfully applied in various organic substances, including (bio)molecules of pharmaceutical/nutraceutical interest. Index values between −30 and 0 correspond to marginal cases of rather high uncertainty. Positive index values clearly point out melting inability. The proposed index successfully predicts the melting ability/inability in more than 80% of the studied substances.
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来源期刊
AIMS Materials Science
AIMS Materials Science MATERIALS SCIENCE, MULTIDISCIPLINARY-
CiteScore
3.60
自引率
0.00%
发文量
33
审稿时长
4 weeks
期刊介绍: AIMS Materials Science welcomes, but not limited to, the papers from the following topics: · Biological materials · Ceramics · Composite materials · Magnetic materials · Medical implant materials · New properties of materials · Nanoscience and nanotechnology · Polymers · Thin films.
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