Towards global parameter estimation exploiting reduced data sets
status: published
A new correlation model for predicting the melting and boiling temperatures of the Lennard-Jones systems
The Lennard-Jones (LJ) potential function is widely employed in molecular dynamics simulations. In this study, the LJ potentials under different characteristic diameter sigma and characteristic energy epsilon were simulated, and the changes in properties such as number density, total energy, phase transition latent heat, and phase transition temper...
Solubility measurement and correlation of 2-aminoterephthalic acid in eight alcoholic solvents at different temperatures...
This research experimentally measured the solubility of 2-aminoterephthalic acid in eight pure alcoholic solvents - methanol, ethanol, 1-propanol, 1-butanol, 2-propanol, 2-butanol, 2-methyl-2-propanol, and 3-methyl-1-butanol - from 303.15 to 338.15 K at normal pressure p = 0.1 MPa by the excess solid method. The measured solubility of 2-aminotereph...
A new correlation model for predicting the melting and boiling temperatures of the Lennard-Jones systems
The Lennard-Jones (LJ) potential function is widely employed in molecular dynamics simulations. In this study, the LJ potentials under different characteristic diameter sigma and characteristic energy epsilon were simulated, and the changes in properties such as number density, total energy, phase transition latent heat, and phase transition temper...
Iterative model-based optimal experimental design for mixture-process variable models to predict solubility
status: published
Modeling Salt Behavior with ECOS/RUNSALT: Terminology, Methodology, Limitations, and Solutions
Damage to porous materials in heritage buildings caused by salt mixture crystallization is driven by the surrounding environmental conditions. To understand the crystallization behavior of a mixed salt solution as a function of changing climatic conditions (i.e., relative humidity and temperature), excluding factors such as the internal pore struct...
Accurately Determining the Phase Transition Temperature of CsPbI3 via Random-Phase Approximation Calculations and Phase-...
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status: Published online
Recent advances in molecular simulation of oil shale kerogen
ABS T R A C T Kerogen is the most abundant source of natural organic matter in the world, and the research of kerogen to promote its utilization is of great significance to the development of unconventional fossil energy. Molecular simulation is a research method that is extremely suitable for investigating the detailed characteristics and physical...
Recent advances in molecular simulation of oil shale kerogen
ABS T R A C T Kerogen is the most abundant source of natural organic matter in the world, and the research of kerogen to promote its utilization is of great significance to the development of unconventional fossil energy. Molecular simulation is a research method that is extremely suitable for investigating the detailed characteristics and physical...
Measurement and Correlation of Solubility of Methyl 1,2,4-Triazole-3-carboxylate in 14 Pure Solvents from 278.15 to 318....
The solubility of methyl 1,2,4-triazole-3-carboxylatein 14 solvents (methanol, ethanol, 1-propanol, 2-propanol, 1-butanol, isobutyl alcohol, acetonitrile, acetone, 2-pentanone, 3-pentanone, 4-methyl-2-pentanone, cyclopentanone, cyclohexa-none, tetrahydrofuran) in the range from 278.15 to 318.15 Kand at atmospheric pressure was measured in this stud...
