Towards global parameter estimation exploiting reduced data sets
status: published
status: published
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...
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...
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...
status: published
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...
status: Published online
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...
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...
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...