A number of crystal structures of water have been `superheated' in Monte Carlo simulations. Two well known models for water were considered; namely the TIP4P model and the SPC/E model. By comparing the fluid-solid coexistence temperature to the temperature at which the solid becomes mechanically unstable and melts it is possible to determine the typical range of temperatures over which is possible to superheat the ice phases in conventional simulation studies. It is found that the ice phases can be superheated to approximately 90K beyond the fluid-solid coexistence temperature. Beyond this limit they spontaneously melt. This limit appears to depend weakly both on the type of ice phase considered and on the chosen model. Obviously only rigorous free energy calculations can determine the equilibrium fluid-solid coexistence of a model. However, a "rule of thumb" is that, by subtracting 90K from the mechanically stability limit of the the ice phase one is provided with a first guess as to the equilibrium fluid-solid coexistence temperature.
Complex magnetic orders in frustrated magnets may exhibit rich melting processes when the magnet is heated toward the paramagnetic phase. We show that one may tune such melting processes by quantum fluctuations. We consider a kagome lattice dipolar Ising model subject to transverse field and focus on the thermal transitions out of its magnetic ground state, which features a $\sqrt{3}\times\sqrt{3}$ magnetic unit cell. Our quantum Monte Carlo (QMC) simulations suggest that, at weak transverse field, the $\sqrt{3}\times\sqrt{3}$ phase melts by way of an intermediate magnetic charge ordered phase…
Machine learning models are rapidly becoming widely used to simulate complex physicochemical phenomena with ab initio accuracy. Here, we use one such model as well as direct density functional theory (DFT) calculations to investigate the phase equilibrium of water, hexagonal ice (Ih), and cubic ice (Ic), with an eye towards studying ice nucleation. The machine learning model is based on deep neural networks and has been trained on DFT data obtained using the SCAN exchange and correlation functional. We use this model to drive enhanced sampling simulations aimed at calculating a number of compl…
In an attempt to test the possibility of solving the inverse problem for liquid metals i.e. obtaining the effective pair potential from the experimental structure factor, we solve the modified Hypernetted-Chain Integral equation for liquid aluminum at melting temperature to obtain the effective pair potential starting from the experimental structure factor and compare it with the potential obtained from theoretical considerations. Then we use the potential obtained by solving the inverse problem in Monte Carlo simulation to test it, and the calculated structure factor of the liquid aluminum is…
We study the phase equilibrium between liquid water and ice Ih modeled by the TIP4P/Ice interatomic potential using enhanced sampling molecular dynamics simulations. Our approach is based on the calculation of ice Ih-liquid free energy differences from simulations that visit reversibly both phases. The reversible interconversion is achieved by introducing a static bias potential as a function of an order parameter. The order parameter was tailored to crystallize the hexagonal diamond structure of oxygen in ice Ih. We analyze the effect of the system size on the ice Ih-liquid free energy differ…
Experiments and computer simulations have established that liquid water's surfaces can deviate in important ways from familiar bulk behavior. Even in the simplest case of an air-water interface, distinctive layering, orientational biases, and hydrogen bond arrangements have been reported, but an overarching picture of their origins and relationships has been incomplete. Here we show that a broad set of such observations can be understood through an analogy with the basal face of crystalline ice. Using simulations, we specifically demonstrate that water and ice surfaces share a set of structura…
A study of the influence of isotopic substitution on the melting point and temperature of maximum density of water by means of path integral simulations of rigid models
