Molecular dynamics simulations of liquid ethanol at four thermodynamic states ranging from T ) 173 K to T ) 348 K were carried out using the transferable OPLS potential model of Jorgensen (J. Phys. Chem. 1986, 90, 1276). Both static and dynamic properties are analyzed. The resulting properties show an overall agreement with available experimental data. Special attention is paid to the hydrogen ...

The diffraction pattern of molten metals shows several intensity-maxima, which can be interpreted in a similar way as the Debye-Scherrer pattern of crystalline powders. For this purpose, however, it is necessary to introduce liquid-like distortions. Such an approach has been given by the concept of paracrystallinity [1] , which contains the well known equations of crystallography [2] as limitin...

J. Dawidowski,* F. J. Bermejo, M. L. Ristig, B. Fåk, C. Cabrillo, R. Fernández-Perea, K. Kinugawa, and J. Campo Consejo Nacional de Investigaciones Cientı́ficas y Técnicas, Centro Atómico Bariloche and Instituto Balseiro, Comisión Nacional de Energı́a Atómica, Universidad Nacional de Cuyo, (8400) Bariloche, Argentina Department of Electricity and Electronics, University of the Basque Country, P.O...

Self-consistent GW calculations with efficient vertex corrections are employed to determine the electronic structure of liquid water. Nuclear quantum effects are taken into account through ab initio path-integral molecular dynamics simulations. We reveal a sizable band-gap renormalization of up to 0.7 eV due to hydrogen-bond quantum fluctuations. Our calculations lead to a band gap of 8.9 eV, i...

The mechanical properties of partially molten rock, such as their permeabilities and viscosities, are important properties in geological processes. We performed molecular dynamics simulations in terms of structures and diffusivities in forsterite-MgSiO3 liquid interfaces to obtain the nanoscale dynamic properties and structure of the interface. The characteristic structure of the forsterite-MgS...