Predicting the Self-Diffusion coefficient of liquids based on backpropagation artificial neural network: A quantitative Structure–Property relationship study
F Zeng, R Wan, Y Xiao, F Song, C Peng… - Industrial & Engineering …, 2022 - ACS Publications
The self-diffusion coefficient of pure liquids, a fundamental transport property, is involved in
a wide range of applications. Many methods have been employed to study the self-diffusion …
a wide range of applications. Many methods have been employed to study the self-diffusion …
Differential microthermometry enables high-throughput calorimetry
The assessment of heat capacity, or calorimetry, is critical to the development of fluids that
will cool electrified processes and systems, such as computing infrastructure, data centres …
will cool electrified processes and systems, such as computing infrastructure, data centres …
[HTML][HTML] On the Development of Descriptor-Based Machine Learning Models for Thermodynamic Properties: Part 1—From Data Collection to Model Construction …
In the present work, a multi-angle approach is adopted to develop two ML-QSPR models for
the prediction of the enthalpy of formation and the entropy of molecules, in their ideal gas …
the prediction of the enthalpy of formation and the entropy of molecules, in their ideal gas …
QSPR models for the critical temperature and pressure of cycloalkanes
R Huoyu, Z Zhiqiang, L Zhanggao, X Zhenzhen - Chemical Physics Letters, 2022 - Elsevier
Two QSPR models for the prediction of the critical temperature and pressure of cycloalkanes
were developed. Geometrical optimization and frequency analysis were carried out with …
were developed. Geometrical optimization and frequency analysis were carried out with …
MDs-NP: a property prediction model construction procedure for naphtha based on molecular dynamics simulation
Y Wei, T Qiu - Journal of Physics: Condensed Matter, 2024 - iopscience.iop.org
In the context of carbon neutrality and carbon peaking, molecular management has become
a focus of the petrochemical industry. The key to achieving molecular management is …
a focus of the petrochemical industry. The key to achieving molecular management is …
A Novel QSPR Approach in Modeling Selectivity Coefficients of the Lanthanum-Selective Electrode
R Kiani-anboui, Z Mozafari - Analytical and Bioanalytical …, 2023 - abechem.com
This study presents a pioneering application of a novel quantitative structure-property
relationship (QSPR) model to predict the selectivity coefficients of a cation-selective …
relationship (QSPR) model to predict the selectivity coefficients of a cation-selective …
Improving Predictions of Vapor Pressure, Liquid Heat Capacity, and Heat of Vaporization in Associating Fluids
JC Bloxham - 2022 - search.proquest.com
Vapor pressure, heat of vaporization, and liquid heat capacity are linked through
fundamental thermodynamic relationships. These related properties are essential for the …
fundamental thermodynamic relationships. These related properties are essential for the …