434 citations · 1.1k across the 15 of their papers we have counts for
14 papers
Irreducible finite-size effects in surface free energies from crystal-nucleation data
T. Zykova-Timan, C. Valeriani, E. Sanz +2
In this Letter we report a simulation study in which we compare the solid-liquid interfacial free energy of NaCl at coexistence, with the value that follows from the height of the…
Monte Carlo simulations of the solid-liquid transition in hard spheres and colloid-polymer mixtures
T. Zykova-Timan, J. Horbach, K. Binder
Monte Carlo simulations at constant pressure are performed to study coexistence and interfacial properties of the liquid-solid transition in hard spheres and in colloid-polymer mix…
Computer simulation studies of finite-size broadening of solid-liquid interfaces: From hard spheres to nickel
T. Zykova-Timan, R. E. Rozas, J. Horbach +1
Using Molecular Dynamics (MD) and Monte Carlo (MC) simulations interfacial properties of crystal-fluid interfaces are investigated for the hard sphere system and the one-component…
Isothermal-isobaric molecular dynamics using stochastic velocity rescaling
Giovanni Bussi, Tatyana Zykova-Timan, Michele Parrinello
The authors present a new molecular dynamics algorithm for sampling the isothermal-isobaric ensemble. In this approach the velocities of all particles and volume degrees of freedom…
Charging Induced Emission of Neutral Atoms from NaCl Nanocube Corners
Davide Ceresoli, Tatyana Zykova-Timan, Erio Tosatti
Detachment of neutral cations/anions from solid alkali halides can in principle be provoked by donating/subtracting electrons to the surface of alkali halide crystals, but generall…
Alkali Halide Surfaces Near Melting: Wetting and Nanofriction Properties
D. Ceresoli, T. Zykova-Timan, U. Tartaglino +1
Alkali halide (100) crystal surfaces are poorly wetted by their own melt at the triple point. We carried out simulations for NaCl(100) within the well tested BMHFT model potential.…