相关实验视频
Updated: Jul 2, 2025

06:15
Preparation of Binary and Ternary Deep Eutectic Systems
Published on: October 31, 2019
11.9K
精确的机器学习用于预测深层欧性溶剂的粘度
Mood Mohan1, Karuna Devi Jetti2, Micholas Dean Smith1,3
1Biosciences Division and Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
Journal of chemical theory and computation
|February 22, 2024
概括
机器学习模型准确地预测了深溶解剂 (DES) 粘度,克服了实验限制. 这加快了对工业应用的环保DES设计的速度,因为它可以快速评估财产.
科学领域:
- 材料科学 材料科学 材料科学
- 化学工程是化学工程的重要组成部分.
- 计算化学的计算化学
背景情况:
- 深度环氧溶剂 (DESs) 是有前途的环保溶剂,用于工业质量和热传输.
- 由于大量可能的配方和环境因素,预测DES粘度具有挑战性.
- 对所有潜在的DES进行实验性粘度测量是不可行的,这阻碍了它们的广泛应用.
研究的目的:
- 开发准确和快速的机器学习 (ML) 模型来预测DES粘度.
- 为了促进DES的合理设计,用于特定的工业应用.
- 为了解DES属性提供一个计算工具.
主要方法:
- 开发并比较了三个ML模型:支持向量回归 (SVR),前神经网络 (FFNNs) 和分类提升 (CatBoost).
- 利用了超过670个DES的综合数据集,跨越广泛的温度范围 (278.15385.25 K).
- 采用基于量子化学的COSMO-RS衍生西格玛配置文件 (σ-配置文件) 功能作为ML模型的输入.
- 使用夏普利添加式解释 (SHAP) 分析解释了ML模型的预测.
主要成果:
- 在外部测试组中,CatBoost模型表现出极好的预测性能,R2为0.99,RMSE低,AARD为5.22%.
- 98%的数据点在平均绝对相对偏差的15%以内,这表明准确度很高.
- 机器学习模型显著优于基线回归方法 (多线性和双因素多项式回归).
结论:
- 机器学习模型,特别是CatBoost,提供了对DES粘度的准确和快速预测.
- 这些模型由量子化学特征提供信息,可以加速新型DES的发现和设计.
- 开发的方法有助于克服实验的局限性,并促进设计溶剂的工业采用.
相关概念视频
Surface Tension, Capillary Action, and Viscosity
27.8K
Surface Tension
The various IMFs between identical molecules of a substance are examples of cohesive forces. The molecules within a liquid are surrounded by other molecules and are attracted equally in all directions by the cohesive forces within the liquid. However, the molecules on the surface of a liquid are attracted only by about one-half as many molecules. Because of the unbalanced molecular attractions on the surface molecules, liquids contract to form a shape that minimizes the number...
The various IMFs between identical molecules of a substance are examples of cohesive forces. The molecules within a liquid are surrounded by other molecules and are attracted equally in all directions by the cohesive forces within the liquid. However, the molecules on the surface of a liquid are attracted only by about one-half as many molecules. Because of the unbalanced molecular attractions on the surface molecules, liquids contract to form a shape that minimizes the number...
27.8K
Viscosity of Fluid
407
Viscosity measures the resistance a fluid offers to flow and deformation. It results from internal friction between layers of fluid moving relative to one another. Dynamic viscosity, denoted by the Greek letter mu (μ), quantifies the force needed to move one fluid layer over another. For Newtonian fluids like water and air, the relationship between the shearing stress and the rate of shearing strain is linear, meaning their viscosity remains constant regardless of the applied stress.
407
Viscosity
5.9K
When water is poured into a glass, it falls freely and quickly, whereas if honey or maple syrup is poured over a pancake, it flows slowly and sticks to the surface of the container. This difference in the flow of different kinds of liquids arises due to the fluid friction between the liquid layers and the liquid and the surrounding material. This property of fluids is called fluid viscosity. In this example, water has a lower viscosity than honey and maple syrup.
The SI unit of viscosity is...
The SI unit of viscosity is...
5.9K
Vapor Pressure Lowering
26.6K
The equilibrium vapor pressure of a liquid is the pressure exerted by its gaseous phase when vaporization and condensation are occurring at equal rates:
Dissolving a nonvolatile substance in volatile liquid results in a lowering of the liquid’s vapor pressure. This phenomenon can be explained by considering the effect of added solute molecules on the liquid's vaporization and condensation processes. To vaporize, solvent molecules must be present at the surface of the solution....
Dissolving a nonvolatile substance in volatile liquid results in a lowering of the liquid’s vapor pressure. This phenomenon can be explained by considering the effect of added solute molecules on the liquid's vaporization and condensation processes. To vaporize, solvent molecules must be present at the surface of the solution....
26.6K
Distillation: Vapor–Liquid Equilibria
2.8K
Distillation is a separation technique that takes advantage of the boiling point properties of disparate elements in a mixture. To perform distillation, we begin by heating a miscible mixture of two liquids with a significant difference in boiling points (at least 20°C). As the solution heats up and reaches the bubble point of the more volatile component, some molecules of the more volatile component transition into the gas phase and travel upward into the condenser, which is a glass tube...
2.8K
Ideal Solutions
19.6K
According to Raoult’s law, the partial vapor pressure of a solvent in a solution is equal or identical to the vapor pressure of the pure solvent multiplied by its mole fraction in the solution. However, Raoult's Law is only valid for ideal solutions. For a solution to be ideal, the solvent-solute interaction must be just as strong as a solvent-solvent or solute-solute interaction. This suggests that both the solute and the solvent would use the same amount of energy to escape to the...
19.6K

