12 research outputs found
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 K to K for the
temperature and from to 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
Archimedean Tessellation Found by the Variation of Building Blocks’ and Linkers’ Geometry: In Silico Investigations
Critical behavior of simple fluids confined by microporous materials
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