A molecular dynamics simulation study of PVT properties for H2O/H2/CO2 mixtures in near-critical and supercritical regions of water

Engineering Model for Predicting the Intradiffusion Coefficients of Hydrogen and Oxygen in Vapor, Liquid, and Supercritical Water based on Molecular Dynamics Simulations

“…These H 2 force fields have been recently used in the literature to predict the thermophysical properties of H 2 O/H 2 mixtures in a wide range of temperatures and pressures. ,, Furthermore, the modified Silvera–Goldman force field has been used extensively in MD , and Monte Carlo − studies related to H 2 storage in clathrate hydrate structures. For additional information on the performance of the H 2 force fields for various mixtures, conditions, and properties, the reader is referred to the recent studies by Yang et al and Bartolomeu et al , For O 2 , the two-site force fields developed by Bohn et al., Miyano, and Coon et al, and the three-site models developed by Hansen et al, Vrabec et al, and Watanabe are used (for brevity these force fields are referred to as Bohn, Miyano, Coon, Hansen, Vrabec, and Watanabe hereafter). The TIP4P/2005 model is used to model H 2 O.…”

“…39,44,45 Furthermore, the modified Silvera−Goldman force field has been used extensively in MD 42,46 and Monte Carlo 47−49 studies related to H 2 storage in clathrate hydrate structures. For additional information on the performance of the H 2 force fields for various mixtures, conditions, and properties, the reader is referred to the recent studies by Yang et al 50 and Bartolomeu et al 51,52 For O 2 , the two-site force fields developed by Bohn et al, 53 Miyano, 54 and Coon et al, 55 and the three-site models developed by Hansen et al, 56 S1−S3).…”

Density Measurements of the H2–CO2–CH4–CO–H2O System by the Isochoric Method at 722–930 K and 15.4–30.3 MPa

“…For the thermodynamic modeling of the system containing hydrogen (or other components) and water, Yang et al , discussed the molecular potentials of the CO 2 –H 2 O and H 2 –CO 2 –H 2 O systems. Yang et al adopted the Peng–Robinson equation of state (EOS) to predict the pVT properties of the CO 2 –H 2 O system, and the results show that the optimization of the Peng–Robinson EOS was needed. Yang et al showed that the α function in the cubic EOSs such as the EOS of Soave and the Peng–Robinson EOS may give unphysical predictions in the supercritical region.…”

“…For the thermodynamic modeling of the system containing hydrogen (or other components) and water, Yang et al 54,55 discussed the molecular potentials of the CO 2 −H 2 O and H 2 − CO 2 −H 2 O systems. Yang et al 54 adopted the Peng−Robinson equation of state (EOS) 56 to predict the pVT properties of the CO 2 −H 2 O system, and the results show that the optimization of the Peng−Robinson EOS 56 was needed. Yang et al 57 showed that the α function in the cubic EOSs such as the EOS of Soave 58 and the Peng−Robinson EOS 56 may give unphysical predictions in the supercritical region.…”

A Review of Experimental Researches on the Thermophysical Properties of Hydrogen-Containing Mixtures at High Temperatures and High Pressures

“…The hydrogen-containing mixtures in the energy system compose the working medium in the conversion of heat and work, just like “blood” in the human body. Thermophysical properties of the hydrogen-containing mixtures at high temperatures and high pressures are crucial for the design and optimization of the major high-temperature parts, system parameters, and thermodynamic processes. − The importance could be mainly summarized into four aspects: Imprecise thermophysical property data would result in severe deviation of the actual working conditions from the designed working conditions. The dimensions of the tubes and the power of the pumps in the energy system are mainly designed according to the pressure drop needed for the working medium.…”