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Register a new userAn Equation of State For The TIP4P/2005 Model of Water Including Negative Pressures
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One of the most promising frameworks for understanding the anomalies of cold and especially supercooled water is that of two-structure thermodynamics, in which water is viewed as a non-ideal mixture of two interconvertible local structures. The non-ideality of this mixture may give rise, at very low temperatures, to a liquid-liquid phase transition (LLPT) and a liquid-liquid critical point (LLCP), at which thermodynamic response functions diverge. Vario
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Water shows intriguing thermodynamic and dynamic anomalies in the supercooled liquid state. One possible explanation of the origin of these anomalies lies in the existence of a metastable liquid-liquid phase transition (LLPT) between two (high and low density) forms of water. While the anomalies are observed in experiments on bulk and confined water and by computer simulation studies of water-like models, the existence of a LLPT in water is still debated. Unambiguous experimental proof of the existence of a LLPT in bulk supercooled water is hampered by fast ice nucleation which is a precursor of the hypothesized LLPT. Moreover, the hypothesized LLPT, being metastable, in principle cannot exist in the thermodynamic limit (infinite size, infinite time). Therefore, computer simulations of water models are crucial for exploring the possibility of the metastable LLPT and the nature of the anomalies. In this work, we present new simulation results in the NVT ensemble for one of the most accurate classical molecular models of water, TIP4P/2005. To describe the computed properties and explore the possibility of a LLPT we have applied two-structure thermodynamics, viewing water as a non-ideal mixture of two interconvertible local structures (states). The results suggest the presence of a liquid-liquid critical point and a LLPT in this model for the simulated length and time scales. We have compared the behavior of TIP4P/2005 with other popular water-like models, namely mW and ST2, and with real water, all of which are well described by two-state thermodynamics. In view of the current debate involving different studies of TIP4P/2005, we discuss consequences of metastability and finite size in observing the liquid-liquid separation. We also address the relationship between the phenomenological order parameter of two-structure thermodynamics and the microscopic nature of the low-density structure.
Using an Environmentally Friendly Renormalization Group we derive an ab initio universal scaling form for the equation of state for the O(N) model, y=f(x), that exhibits all required analyticity properties in the limits $xto 0$, $xtoinfty$ and $xto -1$. Unlike current methodologies based on a phenomenological scaling ansatz the scaling function is derived solely from the underlying Landau-Ginzburg-Wilson Hamiltonian and depends only on the three Wilson functions $gamma_lambda$, $gamma_phi$ and $gamma_{phi^2}$ which exhibit a non-trivial crossover between the Wilson-Fisher fixed point and the strong coupling fixed point associated with the Goldstone modes on the coexistence curve. We give explicit results for N=2, 3 and 4 to one-loop order and compare with known results.
Water (H$_{2}$O), in all forms, is an important constituent in planetary bodies, controlling habitability and influencing geological activity. Under conditions found in the interior of many planets, as the pressure increases, the H-bonds in water gradually weaken and are replaced by ionic bonds. Recent experimental measurements of the water equation of state (EOS) showed both a new phase of H-bonded water ice, ice-VII$_t$, and a relatively low transition pressure just above 30 GPa to ionic bonded ice-X, which has a bulk modulus 2.5 times larger. The higher bulk modulus of ice-X produces larger planets for a given mass, thereby either reducing the atmospheric contribution to the volume of many exoplanets or limiting their water content. We investigate the impact of the new EOS measurements on the planetary mass-radius relation and interior structure for water-rich planets. We find that the change in the planet mass-radius relation caused by the systematic differences between previous and new experimental EOS measurements are comparable to the observational uncertainties in some planet sizes -- an issue that will become more important as observations continue to improve.
We investigate the thermodynamic properties of a toy model of glasses: a hard-core lattice gas with nearest neighbor interaction in one dimension. The time-evolution is Markovian, with nearest-neighbor and next-nearest neighbor hoppings, and the transition rates are assumed to satisfy detailed balance condition, but the system is non-ergodic below a glass temperature. Below this temperature, the system is in restricted thermal equilibrium, where both the number of sectors, and the number of accessible states within a sector grow exponentially with the size of the system. Using partition functions that sum only over dynamically accessible states within a sector, and then taking a quenched average over the sectors, we determine the exact equation of state of this system.
We use the Percus-Yevick approach in the chemical-potential route to evaluate the equation of state of hard hyperspheres in five dimensions. The evaluation requires the derivation of an analytical expression for the contact value of the pair distribution function between particles of the bulk fluid and a solute particle with arbitrary size. The equation of state is compared with those obtained from the conventional virial and compressibility thermodynamic routes and the associated virial coefficients are computed. The pressure calculated from all routes is exact up to third density order, but it deviates with respect to simulation data as density increases, the compressibility and the chemical-potential routes exhibiting smaller deviations than the virial route. Accurate linear interpolations between the compressibility route and either the chemical-potential route or the virial one are constructed.
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