Ramalingam Anantharaj, Christabel Achsah Rajendran Startha, Mahavishnu Gayathri
Department Chemical Engineering, Sri Sivasubramaniya Nadar College of Engineering, Kalavakkam, Tamil Nadu, India, 603110.
Department of Biotechnology, Vel Tech Rangarajan Dr Sagunthala R&D Institute of Science and Technology, Vellanur, Chennai, 600062, India.
J Mol Model. 2025 Jul 12;31(8):208. doi: 10.1007/s00894-025-06434-4.
A total of 42 cations and 32 anions resulting in 1344 possible combinations were screened for green esterification process via the conductor-like screening model for real solvents (COSMO-RS model). The esterification reactants and products; n-butanol (n-BuOH), acetic acid (HAc), and n-butyl acetate (n-BuAc) in different combination of cation and anions were used to predict the activity coefficient at infinite dilution (IDAC) with the help of screening charge density. From the predicted IDAC values, the selectivity (S), capacity (C), and performance index (PI) were calculated to screen potential ionic liquids (ILs) for the green esterification process. Further, the σ-profile, and σ-potential of ILs, reactants, and products were generated and analysed.
Molden Visualization Software, Gaussian 03 software, COSMOthermX (Version:19.0.5) were used to predict IDAC, sigma profile, and sigma potential. Hartree-Fock level and basis set 6-31G*. Density functional theory (DFT) with PBVP86 in combination with the basis set SVP (split valence polarised) and the density fitting basis set DGA1 (density gradient approximation)-#P BVP86/SVP/DGA1.
通过真实溶剂的导体类筛选模型（COSMO-RS模型），对总共42种阳离子和32种阴离子（产生1344种可能组合）进行筛选，以用于绿色酯化过程。在阳离子和阴离子的不同组合中，使用酯化反应物和产物；正丁醇（n-BuOH）、乙酸（HAc）和乙酸正丁酯（n-BuAc），借助筛选电荷密度预测无限稀释活度系数（IDAC）。根据预测的IDAC值，计算选择性（S）、容量（C）和性能指数（PI），以筛选用于绿色酯化过程的潜在离子液体（ILs）。此外，生成并分析了离子液体、反应物和产物的σ-分布和σ-电位。
使用Molden可视化软件、高斯03软件、COSMOthermX（版本：19.0.5）预测IDAC、σ-分布和σ-电位。采用Hartree-Fock水平和基组6-31G*。密度泛函理论（DFT）结合PBVP86以及基组SVP（分裂价极化）和密度拟合基组DGA1（密度梯度近似）-#P BVP86/SVP/DGA1。
