Non-ideality and Solubility Modeling of Amino Acids and Peptides in Aqueous Solutions: New Physical and Chemical Approach
Non-ideality and Solubility Modeling of Amino Acids and Peptides in Aqueous Solutions: New Physical and Chemical Approach
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DOI：
10.1021/ie402575c
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发表时间：
2013-11
影响因子：
4.2
通讯作者：
B. Figueiredo;F. Silva;Carlos M. Silva
中科院分区：
文献类型：
--
作者：
B. Figueiredo;F. Silva;Carlos M. Silva
准确估计氨基酸/多肽在溶液中的活度系数和随后的溶解度是设计和优化高效生物技术分离和纯化工艺的基础。在这项工作中，开发了水溶液中氨基酸和肽的新活度系数模型，该模型由表示短程和远程相互作用引起的非理想性的项组成：前者由UNIFAC方法考虑，后者由debee - huckel方程计算。导致氨基酸和多肽形成两性离子、阳离子和阴离子形式的化学平衡也是新模型的一部分。在两性离子的特殊情况下，尽管它的全局电荷为零，由于它的静电偶极子，远程贡献也包括在内。利用文献编制的活度系数对新UNIFAC基团的相互作用参数进行了优化。新模型将…
The estimation of accurate activity coefficients and subsequent solubilities of amino acids/peptides in solution is fundamental for the design and optimization of efficient biotechnological separation and purification processes. In this work a new activity coefficient model is developed for amino acids and peptides in aqueous solution which comprises terms that represent nonidealities arising from short-range and long-range interactions: the former are taken into account by the UNIFAC method, and the latter are computed by the Debye–Huckel equation. The chemical equilibria leading to the formation of the zwitterionic, cationic, and anionic forms of the amino acids and peptides are also part of the new model. In the particular case of zwitterion, notwithstanding its null global charge, long-range contributions are also included due to its electrostatic dipole. The interaction parameters of the new UNIFAC groups are optimized using activity coefficients compiled from the literature. The new model correlates...