The dynamical properties of adsorption media confined in micropores play an important role in the adsorptive separation of fluids. However, a problem is that it is difficult to directly use approaches based on experimental measurements. Molecular simulation has been an effective tool for investigating the diffusion of fluids on the microscale in recent years. In this work, the diffusion properties of methane in quartz were mainly investigated from a microscale viewpoint using MD (molecular dynamics) methods, and this paper primarily discusses the influence of parameters such as pressure, temperature, pore size and water content on the diffusion and thermodynamic parameters of methane in slit-like quartz pores.The results demonstrate that the transport ability of quartz pores decreases with an increase in pressure in pores of a fixed size at a certain temperature and increases with an increase in pore size or temperature at a fixed pressure, which is related to changes in the interaction between methane molecules and quartz. In the pressure range used in the simulation, the average isosteric heat of adsorption of methane increases with an increase in pressure and is in the range of 6.52-10.794 kJ mol À1 . Therefore, the gas adsorption behavior is classed as physical adsorption because the heat of adsorption is significantly lower than the minimum heat of gas adsorption for chemisorption. The increase in the total adsorption entropy is caused by an increase in temperature due to an increase in internal energy, which brings about a reduction in the interactions between gas molecules and walls of quartz. However, with an increase in pore size the total adsorption entropy increases, for which an explanation may be that in pores of a larger size methane molecules are adsorbed at higher-energy sites and generate a higher isosteric heat, which causes a reduction in interactions between the adsorbate and adsorbent. Regarding the influence of different water contents on the diffusion of methane, it was demonstrated that with an increase in moisture the mobility of methane molecules initially increases and then decreases, which is related to the distance between gas molecules.
The energy, combustion and combustion residues properties of composite modified double‐base (CMDB)propellants with CL‐20 were compared to those propellants with RDX. The energy characteristic of CL‐20/RDX‐CMDB propellants had also been calculated theoretically based on the principle of minimum free energy. The energy property of propellants with CL‐20 was found to be evidently enhanced in comparison to those propellants containing RDX. The findings on combustion properties revealed that the combustion properties of CL‐20‐CMDB propellants were contrary to the of RDX‐CMDB propellants. With the mass fraction of CL‐20 increasing in the propellants, the burning rates of propellants can be enhanced significantly, but the burning rates of propellants containing RDX decreased. Analysis of the combustion residues for CL‐20/RDX‐CMDB propellants revealed that the C, Cu and Pb elements aggregated on combustion surface, which may be useful for guiding the regulation of combustion performance of high‐performance CMDB propellants containing CL‐20.
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