Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userAsymptotic expansion based equation of state for hard-disk fluids offering accurate virial coefficients
100
0
0.0
(
0
)
Ask ChatGPT about the research
No Arabic abstract
Despite the fact that more that more than 30 analytical expressions for the equation of state of hard-disk fluids have been proposed in the literature, none of them is capable of reproducing the currently accepted numeric or estimated values for the first eighteen virial coefficients. Using the asymptotic expansion method, extended to the first ten virial coefficients for hard-disk fluids, fifty-seven new expressions for the equation of state have been studied. Of these, a new equation of state is selected which reproduces accurately all the first eighteen virial coefficients. Comparisons for the compressibility factor with computer simulations show that this new equation is as accurate as other similar expressions with the same number of parameters. Finally, the location of the poles of the 57 new equations shows that there are some particular configurations which could give both the accurate virial coefficients and the correct closest packing fraction in the future when higher virial coefficients than the tenth are numerically calculated.
rate research
Read More
The asymptotic expansion method is extended by using currently available accurate values for the first ten virial coefficients for hard sphere fluids. It is then used to yield an equation of state for hard sphere fluids, which accurately represents the currently accepted values for the first sixteen virial coefficients and compressibility factor data in both the stable and the metastable regions of the phase diagram.
Although many equations of state of hard-disk fluids have been proposed, none is capable of reproducing the currently calculated or estimated values of the first eighteen virial coefficients at the same time as giving very good accuracy when compared with computer simulation values for the compressibility factor over the whole fluid range. A new virial-based expression is here proposed which achieves these aims. For that, we use the fact that the currently accepted estimated values for the highest virial coefficients behave linearly with their order, and also that virial coefficients must have a limiting behaviour that permits the closest packing limit in the compressibility factor to be also adequately reproduced.
A new closed virial equation of state of hard-sphere fluids is proposed which reproduces the calculated or estimated values of the first sixteen virial coefficients at the same time as giving very good accuracy when compared with computer simulation data for the compressibility factor over the entire fluid range, and having a pole at the correct closest packing density.
An accurate force field is the key to the success of all molecular mechanics simulations on organic polymers and biomolecules. Accuracy beyond density functional theory is often needed to describe the intermolecular interactions, while most correlated wavefunction (CW) methods are prohibitively expensive for large molecules. Therefore, it posts a great challenge to develop an extendible ab initio force field for large flexible organic molecules at CW level of accuracy. In this work, we face this challenge by combining the physics-driven nonbonding potential with a data-driven subgraph neural network bonding model (named sGNN). Tests on polyethylene glycol polymer chains show that our strategy is highly accurate and robust for molecules of different sizes. Therefore, we can develop the force field from small molecular fragments (with sizes easily accessible to CW methods) and safely transfer it to large polymers, thus opening a new path to the next-generation organic force fields.
The coupling-parameter method, whereby an extra particle is progressively coupled to the rest of the particles, is applied to the sticky-hard-sphere fluid to obtain its equation of state in the so-called chemical-potential route ($mu$ route). As a consistency test, the results for one-dimensional sticky particles are shown to be exact. Results corresponding to the three-dimensional case (Baxters model) are derived within the Percus-Yevick approximation by using different prescriptions for the dependence of the interaction potential of the extra particle on the coupling parameter. The critical point and the coexistence curve of the gas-liquid phase transition are obtained in the $mu$ route and compared with predictions from other thermodynamics routes and from computer simulations. The results show that the $mu$ route yields a general better description than the virial, energy, compressibility, and zero-separation routes.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
