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We report an ab-initio simulation of liquid Indium in a wide range of pressures and temperatures. We calculate equation of state, thermal expansion and compressibility coefficients. The structure of the system is analyzed by radial…
Compressing or cooling a fluid typically enhances its static interparticle correlations. However, there are notable exceptions. Isothermal compression can reduce the translational order of fluids that exhibit anomalous waterlike trends in…
Particle diffusion in rotating drums is studied via computer simulations using a full 3-D model which does not involve any arbitrary input parameters. The diffusion coefficient for single-component systems agree qualitatively with previous…
Optical methods are most convenient to analyze spatially periodic patterns with wavevector $\bm q$ in a thin layer of a nematic liquid crystal. In the standard experimental setup a beam of parallel light with a 'short' wavelength $\lambda…
The liquidus temperature is an important parameter in understanding the crystalline behavior of materials and in the operation of blast furnaces. Its modeling can be carried out by linear and nonlinear methods through data, considering the…
Emergent phenomena share the fascinating property of not being obvious consequences of the design of the system in which they appear. This characteristic is no less relevant when attempting to simulate such phenomena, given that the outcome…
While students may find spline interpolation quite digestible, based on their familiarity with continuity of a function and its derivatives, some of its inherent value may be missed when students only see it applied to standard data…
Metal coordination is ubiquitous in Nature and central in many applications ranging from nanotechnology to catalysis and environmental chemistry. Complex formation results from the subtle interplay between different thermodynamic, kinetic,…
With the rapid development of studies involving droplet microfluidics, drug delivery, cell detection, and microparticle synthesis, among others, many scientists have invested significant efforts to model the flow of these fluid-filled…
The liquid, plastic crystalline and ordered crystalline phases of CBr$_4$ were studied using neutron powder diffraction. The measured total scattering differential cross-sections were modelled by Reverse Monte Carlo simulation techniques…
Understanding the retention of hydrogen isotopes in liquid metals, such as lithium and tin, is of great importance in designing a liquid plasma-facing component in fusion reactors. However, experimental diffusivity data of hydrogen isotopes…
Dynamic heterogeneity as one of the most important properties in supercooled liquids has been found for several decades. However, its structural origin remains open for many systems. Here, we propose a new structural parameter to…
The motion of three-phase contact lines is one of the most relevant research topics of micro- and nano-fluidics. According to many hydrodynamic and molecular models, the dynamics of contact lines is assumed overdamped and dominated by…
An accurate numerical consideration of 1D spinless fermion model with next-nearest neighbour (NNN) interactions is carried out for the electron concentrations 4/7. It is shown that depending on the parameters of the model it can be either…
Molecular segregation in methanol-water mixtures is studied across a wide concentration range as a function of temperature and pressure. Cluster distributions obtained from both neutron diffraction and molecular dynamics simulations point…
Water and silicon are chemically dissimilar substances with common physical properties. Their liquids display a temperature of maximum density, increased diffusivity on compression, they form tetrahedral crystals and tetrahedral amorphous…
Understanding high-pressure transitions in prototypical linear diatomic molecules, such as hydrogen, nitrogen, and oxygen, is an important objective in high-pressure physics. Recent ultrahigh-pressure study on hydrogen revealed that there…
We demonstrate that structures made of light can be used to coherently control the motion of complex molecules. In particular, we show diffraction of the fullerenes C60 and C70 at a thin grating based on a standing light wave. We prove…
Molecular diffusion measurements are widely used to probe microstructure in materials and living organisms noninvasively. The precise relation of diffusion metrics to microstructure remains a major challenge: In complex samples, it is often…
We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of deformation at 300 K. We found that the number of hydrogen bonds that water forms depends on nanotube topology,…