COSMO-RS应用案例：流体热力学

说明：以下仅仅是我们订阅谷歌学术收到的一部分文献，并非全部。

1. 两性离子表面活性剂将环丁砜浓缩在漂浮泡沫中以净化水, Colloids and Surfaces C: Environmental Aspects, 2025, Volume 3, 100051

1. 【新疆大学】胆碱-尿素深共晶溶剂萃取分离煤焦油中酚类化合物：基于相平衡实验和分子机理研究, J. Chem. Eng. Data 2024, DOI: 10.1021/acs.jced.4c00382
2. 基于覆盆子酮的疏水共晶溶剂的探索, Fluid Phase Equilibria, 2024, 114287
3. DFT investigation of Schiff-base and pyridine derivatives mixed ligands in metal transition complexes: Electronic structures, EDA-NOCV analysis and absorption spectra simulation, Structure Chemistry, DOI: 10.21203/rs.3.rs-5365877/v1
4. 【广西大学】基于分子模拟方法的变压器植物绝缘油和矿物绝缘油相容性研究, Data Science. ICPCSEE 2024. Communications in Computer and Information Science, vol 2213. Springer, Singapore. DOI: 10.1007/978-981-97-8743-2_13
5. 【大连理工大学】基于螺旋生长模型和格子玻尔兹曼方法探讨溶剂化对多维粒度分布的影响, Industrial & Engineering Chemistry Research, 2024, DOI: 10.1021/acs.iecr.4c02103
6. 牛磺酸与烷醇胺和二异丙胺相互作用的潜在毒性作用, Discov Water 4, 86 (2024), DOI: 10.1007/s43832-024-00146-1
7. 计算指导下从报废废轮胎中去除6PPD, ACS Sustainable Resource Management, 2024, DOI: 10.1021/acssusresmgt.4c00307
8. 利用水基浸出系统从桉树叶中高效浸出松胚蛋白, Ind. Eng. Chem. Res., 2024, DOI: 10.1021/acs.iecr.4c02301
9. 化学计量学辅助绿色提取Durio Zibethinus Rind中酪氨酸酶抑制剂，用于化妆品中的皮肤增白剂, The Journal of Supercritical Fluids, 2024, 106393, DOI: 10.1016/j.supflu.2024.106393
10. 由氨基酸和油酸制备的铁电水凝胶, ISCIENCE, 2024, DOI: 10.1016/j.isci.2024.110601
11. 甜菜碱与盐酸甜菜碱乙腈-水分离的比较, Colloids and Surfaces A: Physicochemical and Engineering Aspects, Volume 700, 5 November 2024, 134804, DOI: 10.1016/j.colsurfa.2024.134804
12. 了解微波辅助从不同食物垃圾原料中提取酚类化合物, Chemical Engineering and Processing - Process Intensification, Volume 203, September 2024, 109870
13. 水合物预测与抑制研究——一个工业案例, Can J Chem Eng., 2024, 1–14, DIO: 10.1002/cjce.25357
14. 【新疆大学王强教授课题组】复杂溶剂萃取精馏分离乙酸乙酯-乙醇的机理分析及过程模拟, ACS Omega, 2024, DOI: 10.1021/acsomega.4c03270
15. 含水条件下Tc(IV)与氯化物络合的热力学参数, J Radioanal Nucl Chem, 2024, DOI: 10.1007/s10967-024-09555-x
16. 丙烯酰胺弹头对半胱氨酸靶标的反应性：共价抑制剂设计的QM/ML方法, Journal of Computer-Aided Molecular Design, 2024, 38:21 DOI: 10.1007/s10822-024-00560-6
17. 【新疆大学王强教授课题组】酰胺基深度共晶溶剂从洗油中萃取分离喹啉的实验与机理研究, Ind. Eng. Chem. Res. 2024, DOI: 10.1021/acs.iecr.3c04327
18. 盐水溶液中环丁砜的聚集, Physics of Fluids, 2024, 36, 037117, DOI: 10.1063/5.0196389
19. 溶液熱化学へのいざない, 熱測定, 2024, DOI: 10.11311/jscta.51.1_27
20. 化学计量辅助超临界流体萃取法从雪莲叶中提取有效天然酪氨酸酶抑制剂的研究进展, International Journal of Biological Macromolecules, 2024, DOI: 10.1016/j.ijbiomac.2023.129168

1. 在宽温度和压力范围内乙炔在有机溶剂中溶解度的预测, Chemical Engineering Science, Volume 276, 15 July 2023, 118824, DOI: 10.1016/j.ces.2023.118824
2. 伯醇和仲醇混合物的混合焓和液体结构：分子模拟和COSMO–SAC计算, Journal of Chemical & Engineering Data, 2023, DOI: 10.1021/acs.jced.3c00415
3. 硬脂酸从水中分离四氢呋喃的机理, Journal of Molecular Liquids, 2023, DOI: 10.1016/j.molliq.2023.123262
4. 应用天然深共熔溶剂测定一次性婴儿尿布中的多氯联苯和多氯二苯并对二恶英,Microchemical Journal, 2023, DOI: 10.1016/j.microc.2023.109482
5. Structural, optimization of and mechanistic insights into a new thiosemicarbazone derivative as a highly sensitive and selective chemosensor for Hg2+ recognition using DFT, COSMO-RS, RSM, and molecular dynamics simulation approaches, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2023), doi: https://doi.org/10.1016/j.saa.2023.123340
6. 【国内课题组】Machine learning screening based strategy for the synthesis of a molecularly imprinted ionic liquid polymer for specific adsorption of perfluorooctanoic acid, Separation and Purification Technology (2023), doi: https://doi.org/10.1016/j.seppur.2023.124894
7. 从大麻花中回收大麻素的绿色方法：pH控制的水浸出, Separation and Purification Technology, Available online 7 August 2023, 124754，DOI: 10.1016/j.seppur.2023.124754
8. Substitutional flexibility and molecular pinning in porphyrin-based interfaces sensitive to NO2, Inorganica Chimica Acta, 2023, DOI: 10.1016/j.ica.2023.121657
9. 通过计算溶剂筛选和实验从食物垃圾中提取有价值的化学物质, Separation and Purificatio DOI: n Technology, 2023, DOI: 10.1016/j.seppur.2023.123719
10. 钴非晶态体系的固液平衡：实验和预测(Molecules 2023)
11. H2S和CO2在基于双(2-乙基己基)磺基琥珀酸阴离子的离子液体中的自由体积和溶解度的阳离子效应(Membranes 2023)
12. 线性解算-能量关系（LSER）和状态方程热力学：从LSER数据库中提取热力学信息(Liquids 2023)
13. 【国内课题组】ConvPred：基于深度学习的潜在有机反应预测框架(AIChE Journal 2023)

1. 【国内课题组】咪唑类离子液体对表没食子儿茶素没食子酸盐吸收机理的探讨, Int. J. Mol. Sci. 2022, 23, 12600, DOI: 10.3390/ijms232012600
2. Improved Vapor Pressure Prediction from PR+COSMOSAC EOS using Normal Boiling Temperature(AIChE Journal 2022)
3. 仙人掌果皮活性炭有效去除阳离子染料的实验和理论研究(Environmental Science and Pollution Research 2022)
4. 使用共晶溶剂从黄褐藻中提取岩藻黄质—COSMO-RS筛选与实验验证(Journal of Environmental Chemical Engineering 2022)
5. 使用由ZnCl2处理过的废棉纤维制备的活性炭吸附CI-Reactive Red 141染料的新见解：统计物理、DFT、COSMO-RS和AIM研究(Journal of Molecular Liquids 2022)
6. Ionic liquids, the mixture of ionic liquids and their co-solvent with N, N-dimethylformamide as solvents for cellulose using experimental and COSMO study(Results in Engineering 2022)
7. Thermodynamic Descriptors of Sensible Heat Driven Liquid-Liquid Phase Separation(Journal of Molecular Liquids 2022)

1. 溶剂萃取工艺在制药工业中应用的溶剂损失研究(Chemical Engineering Science)
2. Influence of still design and modelling of the behaviour of volatile terpenes in an artificial model gin(Food and Bioproducts Processing 2021)
3. 碳纳米管和氮化硼纳米管作为抗癌药物载体的表面吸附环唑替尼：COSMO-RS和DFT分子研究(Journal of Molecular Liquids 2021)
4. SelinfDB: A Database of Selectivity at Infinite Dilution for Liquid–Liquid Extraction(Ind. Eng. Chem. Res. 2021)
5. 从木质纤维素生物质混合原料中提取糠醛和糠醛/5-羟甲基糠醛(ACS Sustainable Chem. Eng. 2021)
6. 三氰甲烷基离子液体与水的热力学性质：实验和模拟(Journal of Solution Chemistry 2021)
7. 了解二甲基甲酰胺作为共溶剂在离子液体中溶解纤维素的作用：实验和理论方法(Journal of Molecular Liquids 2021)

1. 协同深共晶溶剂萃取锂(ACS Sustainable Chem. Eng. 2021)
2. 用COSMO方法预测制冷剂系统的热力学性质和相平衡(International Journal of Refrigeration 2020)
3. Learning composition-transferable coarse-grained models: Designing external potential ensembles to maximize thermodynamic information(J. Chem. Phys. 2020)
4. 活性炭加氨水用于增强麻醉七氟醚吸附的研究(Separation and Purification Technology 2020)
5. 活性炭表面富集氧官能团吸附去除七氟醚(Chemosphere 2020)

1. Solubility model of metal complex in ionic liquids from first principle calculations (RSC Advances, 2019)
2. Effect of dissolution, evaporation, and photooxidation on crude oil chemical composition, dielectric properties and its radar signature in the Arctic environment (Marine Pollution Bulletin 2019)
3. CO2在离子液体中的溶解度模拟：更准确的COSMO-RS新参数（Green Energy & Environment publication 2018）