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Estimation of the thermodynamic properties of functional groups and biomolecules using quantum chemical/statistical thermodynamic calculations.

机译：使用量子化学/统计热力学计算估算官能团和生物分子的热力学性质。

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摘要

The scarcity and sustainability of energy sources have always been a concern while seeking for alternative fuels. Biofuels have drawn the attention of various researchers due to their abundancy and renewability. Understanding the physical and chemical properties of these molecules is essential to determining their potential as alternative fuels or fuel additives. In this work, the properties of these molecules are predicted through methods developed from quantum mechanics and statistical mechanics theories.;The heats of formations are calculated with the Gaussian program and combined with the Benson group contribution method to predict the Benson parameters of unknown functional groups in a molecule. The methods developed are used to expand the Benson database and improve the practicability of the group contribution method. The heats of formations are also used to predict and correlate heat capacities across a range of temperatures and energy densities in this study.

机译：在寻找替代燃料时，能源的稀缺性和可持续性一直是人们关注的问题。由于生物燃料的丰富性和可再生性，生物燃料已引起了众多研究者的关注。了解这些分子的物理和化学性质对于确定其作为替代燃料或燃料添加剂的潜力至关重要。在这项工作中，这些分子的性质通过量子力学和统计力学理论发展而来的方法来预测。;利用高斯程序计算地层的热量，并结合Benson基团贡献法来预测未知官能团的Benson参数在一个分子中。开发的方法用于扩展Benson数据库并提高小组贡献方法的实用性。在这项研究中，地层的热量还用于预测和关联温度和能量密度范围内的热容量。

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作者
Chai, Weisin.;
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作者单位

University of South Alabama.;

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授予单位 University of South Alabama.;
学科 Engineering Chemical.;Energy.;Sustainability.;Applied Mechanics.;Chemistry General.
学位 M.S.Ch.E.
年度 2013
页码 175 p.
总页数 175
原文格式 PDF
正文语种 eng
中图分类药物化学;
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Estimation of the thermodynamic properties of functional groups and biomolecules using quantum chemical/statistical thermodynamic calculations.

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