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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。

精选案例

2025

  1. 脂质中间相分散体在水中双酚A封存中的创新应用, Journal of Colloid and Interface Science, 2025 679, 849–859
  2. 【北京化工大学】深共晶溶剂分离酚类化合物中中性油的有效去除和分子洞察, Separation and Purification Technology, Volume 354, Part 7, 2025, 129360

2024

  1. 【清华大学】基于COSMO-RS理论构建的机理-数据混合驱动机器学习模型预测乙炔溶解度,Journal of Molecular Liquids, 2024, Volume 414, Part B, 126194
  2. 6PPD 的轮胎报废净化和升级回收, Nature Chemical Engineering, 2024, DOI: 10.1038/s44286-024-00110-9
  3. 通过COSMO-RS预测药物与聚合物的相容性, International Journal of Pharmaceutics, 2024, 124613
  4. 油改性硅橡胶涂料相容性的集成机器学习、计算和实验研究, Progress in Organic Coatings, 2024, Volume 193, 108526
  5. 基于DFT/COSMO方法的低成本量子化学计算的新型QSPR分子描述符, Journal of Molecular Liquids, 2024, Volume 407, 125256
  6. 大麻二酚和姜黄素在不同溶剂中的实验研究和热力学模拟, Journal of Molecular Liquids, 2024, Volume 410, 125511
  7. 磷修饰β沸石上2,5-二甲基呋喃和乙烯生产可再生对二甲苯的环加成-脱水连续流化学, Green Chem., 2024, DOI: 10.1039/D4GC01904K
  8. 【台湾科技大学】极端条件下运行的锂金属电池的合理电解质设计:DFT、COSMO-RS和机器学习的联合研究, J. Mater. Chem. A, 2024,12, 15792-15802
  9. 头和尾在甘油和蔗糖酯分离四氢呋喃和二甲基亚砜水中的作用, Physics of Fluids, 36, 074104 (2024)
  10. 两亲试剂的溶剂分离:头尾协同作用, Journal of Molecular Liquids, Volume 407, 2024, 125205, DOI: 10.1016/j.molliq.2024.125205
  11. 油改性有机硅弹性体涂层相容性的集成机器学习、计算和实验研究, Progress in Organic Coatings, Volume 193, August 2024, 108526, DOI: 10.1016/j.porgcoat.2024.108526
  12. 【北京化工大学】离子液体萃取碳氢化合物, Chem. Rev., 2024, DOI: 10.1021/acs.chemrev.3c00639
  13. PFAS对环境的影响:利用理论量子化学和QSPR模拟填补数据空白, Environment International, 2024, 108568, DOI: 10.1016/j.envint.2024.108568
  14. 共晶预测的计算筛选:方法比较和实验验证, CrystEngComm, 2024, DOI: 10.1039/D3CE01252B

2023

  1. 标度水Sigma Potential作为离子液体水溶液中LCST和UCST行为的描述符, Journal of Ionic Liquids, 2023, DOI: 10.1016/j.jil.2023.100075
  2. 【国内课题组】离子液体捕获可冷凝气体, Chem. Rev., 2023, DOI: 10.1021/acs.chemrev.3c00175
  3. COSMO-RS预筛选天然共晶溶剂从变色龙中提取酚类化合物, Journal of Molecular Liquids, Volume 387, 2023, 122649, DOI: 10.1016/j.molliq.2023.122649
  4. 【四川大学】如何应用萜类深共晶溶剂去除水中的抗生素和染料:理论预测、实验验证和量子化学评估,Environmental Research, 2023, DOI:10.1016/j.envres.2023.116180
  5. 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 Purification Technology, 2023, DOI: 10.1016/j.seppur.2023.123719

2022

  1. 甲酸铵作为一种安全、高能量的电化学燃料离子液体, ACS Energy Lett. 2022, 7, 10, 3260–3267

2021

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其他案例

2025

  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

2024

  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

2023

  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

2022

2021

2020

更早

adf/paperofcosmors.txt · 最后更改: 2024/11/28 20:37 由 liu.jun

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