Self-diffusion and shear viscosity for the TIP4P/Ice water model

With an ever-increasing interest in water properties, many intermolecular force fields have been proposed to describe the behavior of water. Unfortunately, good models for liquid water usually cannot provide simultaneously an accurate melting point for ice. For this reason, the TIP4P/Ice model was developed at targeting the melting point, and has become the preferred choice for simulating ice at coexistence. Unfortunately, available data for its dynamic properties in the liquid state are scarce. Therefore, we demonstrate a series of simulations aimed at the calculation of transport coefficients for the TIP4P/Ice model over a large range of thermodynamic conditions, ranging from $T=245$ K to $T=350$ K for the temperature and from $p=0$ to $p=500$ MPa for the pressure. We have found that the self-diffusion (shear viscosity) exhibits smaller (increased) values than TIP4P/2005 and experiments. However, rescaling the temperature with respect to the triple point temperature as in a corresponding states plot we find TIP4P/Ice compares very well with TIP4P/2005 and to experiment. Such observations allow us to infer that despite the different original purposes of these two models examined here, one can benefit from a vast number of reports regarding the behavior of transport coefficients for the TIP4P/2005 model and utilize them following the routine described in this paper

Pursuing colloidal diamond

The endeavor to selectively fabricate cubic diamond is challenging due to the formation of competing phases such as its hexagonal polymorph or others possessing similar free energy. The necessity to achieve that is of paramount importance, since the cubic diamond is the only polymorph exhibiting a complete photonic bandgap making it a promising candidate in view of photonic applications. Herein, we demonstrate that due to the presence of external field and delicate manipulation of its strength we can attain the selectivity in the formation of cubic diamond in a one-component system comprised of designer tetrahedral patchy particles. The driving force of such phenomena is the structure of the first adlayer which is commensurate with (110) face of the cubic diamond. Moreover, after a successful nucleation event, once the external field is turned off, the structure remains stable, paving an avenue for a further post-synthetic treatment

Critical behavior of simple fluids confined by microporous materials

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