期刊名： Liquids

期刊主页：https://www.mdpi.com/journal/liquids

液体微观作用复杂，宏观物性预测一直是溶液理论的重点难点。本系列汇集十余篇发表于Liquids的前沿论文，从实验热力学测定、理论状态方程构建、积分方程机器学习模拟、分子相互作用解析多个维度，展示液体行为建模领域的多元研究路径。在宏观物性与状态方程方向，针对稀有气体实际气体行为，构建分段对数指数型状态方程，适配宽温宽浓度区间，相较范德华方程精度显著提升，结合原子接触模型解读气液相变的微观结构转变，为稠密流体描述提供新的解析思路。溶剂化自由能模拟方法是本系列核心板块，针对传统1DRISM积分方程求解溶剂化自由能误差大的痛点，开发卷积神经网络机器学习泛函，基于溶剂化自由能密度函数，实现上百种溶剂溶质组合的跨体系预测，有效弥补传统理论缺陷；多篇工作运用Abraham溶剂化模型，解析聚合物溶剂、聚合物脂质之间的分配行为，区分热力学与动力学效应对萃取、传质过程的贡献，量化分子色散、极性、氢键各类相互作用的权重。部分研究聚焦介观、胶体尺度建模，解析富勒烯胶体凝聚、液滴润湿滑动、受限液体的弛豫动力学，结合实验数据校验模型输出；同时探究状态方程、溶剂化参数和汉森溶解度参数之间的关联，打通理论模型与实际工程场景。

整套专题兼顾解析理论、积分方程、机器学习多种建模范式，覆盖从稀有气体稠密流体、普通分子液体到胶体分散体系，既深化分子间作用力、溶剂化、相变的基础理论认知，也为溶剂筛选、材料可提取物风险评估、药物溶解预测等实际场景提供模型工具与实验参照，为流体理论模型迭代、物性预测工具开发提供支撑。

1. Evaluation of Thermodynamic and Kinetic Contributions to Over-Extraction of Extractables by Nonpolar Organic Solvents in Comparison to Lipids in Exhaustive and Exaggerated Extractions of Medical Devices Based on Abraham Solvation Model and Solvent–Material Interactions Using Low-Density Polyethylene as a Representative Material

基于亚伯拉罕溶剂化模型和以低密度聚乙烯为代表材料的溶剂-材料相互作用，评估医疗器械的彻底和过度萃取中非极性有机溶剂与脂质相比对可萃取物过度萃取的热力学和动力学贡献

https://www.mdpi.com/2673-8015/4/1/6

Li, J. Evaluation of Thermodynamic and Kinetic Contributions to Over-Extraction of Extractables by Nonpolar Organic Solvents in Comparison to Lipids in Exhaustive and Exaggerated Extractions of Medical Devices Based on Abraham Solvation Model and Solvent–Material Interactions Using Low-Density Polyethylene as a Representative Material. Liquids 2024, 4, 117–147. https://doi.org/10.3390/liquids4010006

2. Calculation of the Three Partition Coefficients logPow, logKoa and logKaw of Organic Molecules at Standard Conditions at Once by Means of a Generally Applicable Group-Additivity Method

利用一种普适的基团加和法同时计算有机分子在标准条件下的三个分配系数（logPow、logKoa和logKaw）

https://www.mdpi.com/2673-8015/4/1/11

Naef, R.; Acree, W.E., Jr. Calculation of the Three Partition Coefficients logPow, logKoa and logKaw of Organic Molecules at Standard Conditions at Once by Means of a Generally Applicable Group-Additivity Method. Liquids 2024, 4, 231–260. https://doi.org/10.3390/liquids4010011

3. Dissolution Thermodynamics and Preferential Solvation of Phenothiazine in Some Aqueous Cosolvent Systems

吩噻嗪在几种水-共溶剂体系中的溶解热力学与优先溶剂化

https://www.mdpi.com/2673-8015/4/2/24

Martínez, F.; Peña, M.Á.; Jouyban, A. Dissolution Thermodynamics and Preferential Solvation of Phenothiazine in Some Aqueous Cosolvent Systems. Liquids 2024, 4, 443–455. https://doi.org/10.3390/liquids4020024

4. Vaporization Enthalpies and Vapor Pressures of 5α-Androstane and 5α-Cholestane by Correlation Gas Chromatography

利用相关气相色谱法测定5α-雄烷和5α-胆甾烷的汽化焓与蒸气压

https://www.mdpi.com/2673-8015/4/3/25

Fischer-Lodike, C.; Albinsaad, M.; Chickos, J.S. Vaporization Enthalpies and Vapor Pressures of 5α-Androstane and 5α-Cholestane by Correlation Gas Chromatography. Liquids 2024, 4, 456–469. https://doi.org/10.3390/liquids4030025

5. Abraham General Solvation Parameter Model: Predictive Expressions for Solute Transfer into Isobutyl Acetate

Abraham溶剂化通用参数模型：溶质向乙酸异丁酯转移的预测表达式

https://www.mdpi.com/2673-8015/4/3/26

Motati, R.; Kandi, T.; Francis, J.; Chen, J.; Yao, E.; Motati, S.; Chen, A.; Kumarandurai, D.; Shanmugam, N.; Acree, W.E., Jr. Abraham General Solvation Parameter Model: Predictive Expressions for Solute Transfer into Isobutyl Acetate. Liquids 2024, 4, 470–484. https://doi.org/10.3390/liquids4030026

6. AbraLlama: Predicting Abraham Model Solute Descriptors and Modified Solvent Parameters Using Llama

AbraLlama：利用Llama预测Abraham模型溶质描述符及修正溶剂参数

https://www.mdpi.com/2673-8015/4/3/29

Lang, A.S.I.D.; Lee, Y. AbraLlama: Predicting Abraham Model Solute Descriptors and Modified Solvent Parameters Using Llama. Liquids 2024, 4, 518–524. https://doi.org/10.3390/liquids4030029

7. Solvation Enthalpies and Free Energies for Organic Solvents through a Dense Neural Network: A Generalized-Born Approach

基于致密神经网络的有机溶剂溶剂化焓与自由能：一种广义玻恩（Generalized-Born）方法

https://www.mdpi.com/2673-8015/4/3/30

Vyboishchikov, S.F. Solvation Enthalpies and Free Energies for Organic Solvents through a Dense Neural Network: A Generalized-Born Approach. Liquids 2024, 4, 525–538. https://doi.org/10.3390/liquids4030030

8. On the Solute-Induced Structure-Making/Breaking Phenomena: Myths, Verities, and Misuses in Solvation Thermodynamics

关于溶质诱导的结构形成与破坏现象：溶剂化热力学中的迷思、真知与误用

https://www.mdpi.com/2673-8015/4/3/33

Chialvo, A.A. On the Solute-Induced Structure-Making/Breaking Phenomena: Myths, Verities, and Misuses in Solvation Thermodynamics. Liquids 2024, 4, 592–623. https://doi.org/10.3390/liquids4030033

9. Effect of Intramolecular Hydrogen Bond Formation on the Abraham Model Solute Descriptors for Oxybenzone

分子内氢键形成对氧苯酮Abraham模型溶质描述符的影响

https://www.mdpi.com/2673-8015/4/3/36

Chen, J.; Chen, A.; Yang, Y.; Acree, W.E. Effect of Intramolecular Hydrogen Bond Formation on the Abraham Model Solute Descriptors for Oxybenzone. Liquids 2024, 4, 647–662. https://doi.org/10.3390/liquids4030036

10. Quantum Chemical (QC) Calculations and Linear Solvation Energy Relationships (LSER): Hydrogen-Bonding Calculations with New QC-LSER Molecular Descriptors

量子化学（QC）计算与线性溶剂化能关系（LSER）：基于新型QC-LSER分子描述符的氢键计算

https://www.mdpi.com/2673-8015/4/4/37

Panayiotou, C. Quantum Chemical (QC) Calculations and Linear Solvation Energy Relationships (LSER): Hydrogen-Bonding Calculations with New QC-LSER Molecular Descriptors. Liquids 2024, 4, 663–688. https://doi.org/10.3390/liquids4040037

11. Thermodynamic Properties of Two Cinnamate Derivatives with Flavor and Fragrance Features

两种具有香料香精特性的肉桂酸衍生物的热力学性质

https://www.mdpi.com/2673-8015/4/4/38

Freitas, V.L.S.; Silva, C.A.O.; Ribeiro da Silva, M.D.M.C. Thermodynamic Properties of Two Cinnamate Derivatives with Flavor and Fragrance Features. Liquids 2024, 4, 689–701. https://doi.org/10.3390/liquids4040038

12. On the Diffusion of Anti-Tuberculosis Drugs in Cyclodextrin-Containing Aqueous Solutions

关于抗结核药物在含环糊精水溶液中扩散的研究

https://www.mdpi.com/2673-8015/4/4/39

Rodrigo, M.M.; Cabral, A.M.T.D.P.V.; Fangaia, S.I.G.; Nogueira, A.C.; Valente, A.J.M.; Ribeiro, A.C.F.; Esteso, M.A. On the Diffusion of Anti-Tuberculosis Drugs in Cyclodextrin-Containing Aqueous Solutions. Liquids 2024, 4, 702–709. https://doi.org/10.3390/liquids4040039

13. A Machine Learning Free Energy Functional for the 1D Reference Interaction Site Model: Towards Prediction of Solvation Free Energy for All Solvent Systems

面向一维参考相互作用位点模型（RISM）的机器学习自由能泛函：迈向预测各类溶剂体系的溶剂化自由能

https://www.mdpi.com/2673-8015/4/4/40

Conn, J.G.M.; Ahmad, A.; Palmer, D.S. A Machine Learning Free Energy Functional for the 1D Reference Interaction Site Model: Towards Prediction of Solvation Free Energy for All Solvent Systems. Liquids 2024, 4, 710–731. https://doi.org/10.3390/liquids4040040

14. A Basic Approach to Equations of States for Studying the Real Behavior of Noble Gases

研究稀有气体实际行为的状态方程的一种基本方法

https://www.mdpi.com/2673-8015/5/1/2

Langhals, H. A Basic Approach to Equations of States for Studying the Real Behavior of Noble Gases. Liquids 2025, 5, 2. https://doi.org/10.3390/liquids5010002

期刊介绍

主编：Prof. Dr. Enrico Bodo

Prof. Dr. William E. Acree, Jr.

Dr. Cory Pye

Liquids (ISSN 2673-8015) 创刊于2021年，是一个国际化、经同行评审的开放获取期刊，致力于为液态物质研究提供严谨的同行评审与快速发表服务。期刊聚焦简单液体、复杂液体、混合物、玻璃态及液晶等广泛体系，涵盖其物理化学性质、材料工程应用及流体动力学等相关交叉研究。目前，期刊已被ESCI (Web of Science)、Scopus、CAPlus / SciFinder等数据库收录。

2025 Impact Factor：1.8

2025 CiteScore：4.0

Time to First Decision：30.4 Days

Acceptance to Publication：4.8 Days