期刊： MOLECULAR SIMULATION, 2021; 47 (13)
The poor thermostability of the Foot-and-mouth disease virus (FMDV) vaccines is a huge challenge since it requires cold chain transportation and thus ......
期刊： MOLECULAR SIMULATION, 2021; 47 (13)
Dense medium component (DMC) is a group component of coal, which is composed of macromolecular skeleton aggregate embedded by small molecules. Previou......
期刊： MOLECULAR SIMULATION, 2021; 47 (15)
Silicon semiconductors with excellent thermoelectric characteristics have been widely used in integrated electronic systems. Thermal rectification has......
期刊： MOLECULAR SIMULATION, 2021; 47 (12)
In the present research, various divalent and monovalent metal salt solutions (NaCl, KCl, MgCl2 and CaCl2) were added into the kaolinite-water system ......
期刊： MOLECULAR SIMULATION, 2021; 47 (15)
Nano-Fe2O3/C composites are widely used in the electrochemical energy storage field. Preparing nano-Fe2O3/C composites via graphitising the amorphous ......
期刊： MOLECULAR SIMULATION, 2021; 47 (2-3)
We discuss how the use of the conventional Lorentz-Bertholet mixing rules for the Lennard-Jones potentials for water and methane in simulations of the......
期刊： MOLECULAR SIMULATION, 2021; 47 (9)
Protein Tyrosine Phosphatase 1B (PTP1B) has become a drug target for the treatment of type 2 diabetes. Unfortunately, there is no drugs for PTP1B targ......
期刊： MOLECULAR SIMULATION, 2021; 47 (15)
Molecular simulation methods were utilised to do research into reactive molecular dynamics in the early stage of naphthalene carbonisation. The struct......
期刊： MOLECULAR SIMULATION, 2021; 47 (9)
As fouling and corrosion often occur in the heat exchanger simultaneously, it is difficult to research the two problems separately. In this work, the ......
期刊： MOLECULAR SIMULATION, 2021; 47 (15)
The adsorption of two-dimensional (2-D) graphene oxide (GO) nanosheets at the air-water interface has broad technological implications for GO-based fu......
期刊： MOLECULAR SIMULATION, 2021; 47 (15)
Typically, polyurea is a polymer forming microphase-separated structures. Various coarse-grained (CG) simulation models have been developed to study t......
期刊： MOLECULAR SIMULATION, 2021; 47 (12)
Langevin dynamics (LD) simulations were conducted to study the collapse of polyelectrolyte brushes made of 4-arm stars induced by trivalent salt count......
期刊： MOLECULAR SIMULATION, 2021; 47 (13)
Heat transfer is an important transmission phenomenon in the nature, and thermal conductivity is a basic thermodynamic data. In the process of chemica......
期刊： MOLECULAR SIMULATION, 2021; 47 (13)
The objective of this study was to explore the interaction mechanism between recycled polyethylene (RPE) and base asphalt to reveal the microscopic me......
期刊： MOLECULAR SIMULATION, ; ()
Density functional theory calculations based on the TPSS functional were performed to investigate the potential application of the pristine AlN nanosh......
