Dashti Amir, Amirkhani Farid, Hamedi Amir-Sina, Mohammadi Amir H
Department of Chemical Engineering, Faculty of Engineering, University of Kashan, Kashan 8731753153, Iran.
Department of Chemical Engineering, Brigham Young University, Provo, Utah 84602, United States.
ACS Omega. 2021 May 5;6(19):12459-12469. doi: 10.1021/acsomega.0c06158. eCollection 2021 May 18.
Amino acid salt (AAs) aqueous solutions have recently exhibited a great potential in CO absorption from various gas mixtures. In this work, four hybrid machine learning methods were developed to evaluate 626 CO and AAs equilibrium data for different aqueous solutions of AAs (potassium sarcosinate, potassium l-asparaginate, potassium l-glutaminate, sodium l-phenylalanine, sodium glycinate, and potassium lysinate) gathered from reliable references. The models are the hybrids of the least squares support vector machine and coupled simulated annealing optimization algorithm, radial basis function neural network (RBF-NN), particle swarm optimization-adaptive neuro-fuzzy inference system, and hybrid adaptive neuro-fuzzy inference system. The inputs of the models are the CO partial pressure, temperature, mass concentration in the aqueous solution, molecular weight of AAs, hydrogen bond donor count, hydrogen bond acceptor count, rotatable bond count, heavy atom count, and complexity, and the CO loading capacity of AAs aqueous solution is considered as the output of the models. The accuracies of the models' results were verified through graphical and statistical analyses. RBF-NN performance is promising and surpassed that of other models in estimating the CO loading capacities of AAs aqueous solutions.
氨基酸盐(AAs)水溶液最近在从各种气体混合物中吸收CO方面展现出了巨大潜力。在这项工作中,开发了四种混合机器学习方法,用于评估从可靠参考文献中收集的626组不同氨基酸盐水溶液(肌氨酸钾、L-天冬酰胺酸钾、L-谷氨酸钾、L-苯丙氨酸钠、甘氨酸钠和赖氨酸钾)的CO与AAs平衡数据。这些模型是最小二乘支持向量机与耦合模拟退火优化算法、径向基函数神经网络(RBF-NN)、粒子群优化-自适应神经模糊推理系统以及混合自适应神经模糊推理系统的混合体。模型的输入为CO分压、温度、水溶液中的质量浓度、AAs的分子量、氢键供体数、氢键受体数、可旋转键数、重原子数和复杂度,而氨基酸盐水溶液的CO负载量被视为模型的输出。通过图形和统计分析验证了模型结果的准确性。RBF-NN在估计氨基酸盐水溶液的CO负载量方面表现出色,超过了其他模型。