Zobrazeno 1 - 10
of 42
pro vyhledávání: '"Filip Moučka"'
Publikováno v:
Journal of Molecular Liquids. :122197
Publikováno v:
The Journal of Physical Chemistry C. 123:26379-26396
Graphene-based applications often take place in aqueous environments, and they benefit from a molecular-level understanding of aqueous salt solutions in contact with graphene surfaces under different conditions. We study the aqueous solutions of elec
Publikováno v:
Journal of Molecular Liquids. 362:119659
Publikováno v:
The Journal of Chemical Physics. 157:084704
Understanding the microscopic behavior of aqueous electrolyte solutions in contact with graphene and related carbon surfaces is important in electrochemical technologies, such as capacitive deionization or supercapacitors. In this work, we focus on p
Publikováno v:
Journal of Molecular Liquids. 281:225-235
Numerous microscopic definitions of hydrogen bonding have been proposed and employed in molecular simulations. They are typically based on various energetic, topological, and geometric criteria and require a specification of the cut-off values. The c
Autor:
Filip Moučka, Ivo Nezbeda
Publikováno v:
Fluid Phase Equilibria. 484:114-121
Thermodynamics of supersaturated (supercooled) steam at conditions occurring in steam turbines, and inaccessible thus to experiments, has been studied by a number of theoretical and semi-theoretical methods with the goal to assess available theoretic
Publikováno v:
Journal of Molecular Liquids. 353:118776
Publikováno v:
Journal of Molecular Liquids. 270:81-86
Virial coefficients B 2 to B 4 for the non-polarizable TIP4P/2005 model of water and the polarizable BK3 model were computed. An analysis and assessment of available experimental and pseudoexperimental data is carried out. Various forms of the virial
Publikováno v:
Journal of Molecular Liquids. 261:303-318
The polarizable BK3 model of water was simulated, using both Monte Carlo and molecular dynamics methods, along isobars p = 1 and 1000 bar for temperatures ranging from supercritical down to 228.15 K with the focus on details of its structure and chan
Publikováno v:
Fluid Phase Equilibria. 466:19-30
We review progress in the development and application of molecular simulation methodology to predict the thermodynamic properties of aqueous electrolytes, focussing on work published since our previous review along similar lines [I. Nezbeda, et al.,