Zobrazeno 1 - 10
of 614
pro vyhledávání: '"Pizio, O."'
Publikováno v:
Condensed Matter Physics, 2024, Vol. 27, No. 2, 23201
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the TraPPE data b
Externí odkaz:
http://arxiv.org/abs/2406.18707
Publikováno v:
Condensed Matter Physics, 2024, Vol. 27, No. 1, 13604
We perform the analysis of predictions of a classical density functional theory for associating fluids with different association strength concerned with wetting of solid surfaces. The four associating sites water-like models with non-associative squ
Externí odkaz:
http://arxiv.org/abs/2403.14825
Autor:
Patsahan, T., Pizio, O.
Publikováno v:
Condensed Matter Physics, 2023, vol. 26, No. 3, 33605
We explore some aspects of the microscopic structure of curcumin solutions with water-dimethylsulfoxide solvent of variable composition. Molecular dynamics computer simulations at isobaric-isothermal conditions are used for this purpose. The model co
Externí odkaz:
http://arxiv.org/abs/2308.06353
Publikováno v:
Condensed Matter Physics, 2022, vol. 25, No. 4, 44201
We have studied the composition dependence of density of liquid water-DMSO mixtures at different temperatures by using the isobaric-isothermal (NPT) molecular dynamics computer simulations. The non-polarizable semi-flexible, P1 and P2 models for the
Externí odkaz:
http://arxiv.org/abs/2301.01547
Publikováno v:
Condensed Matter Physics, 2022, vol. 25, No. 3, 33603
We use a density functional approach to calculate the contact angle of the water model on a heterogeneous, graphite-like surface. The surface heterogeneity results from the pre-adsorption of a layer of spherical species. The pre-adsorbed molecules ca
Externí odkaz:
http://arxiv.org/abs/2210.01022
Publikováno v:
Condensed Matter Physics, 2022, vol. 25, No. 3, 33202
We have revisited the composition dependence of principal properties of liquid water-DMSO mixtures by using the isobaric-isothermal molecular dynamics computer simulations. A set of non-polarizable semi-flexible models for the DMSO molecule combined
Externí odkaz:
http://arxiv.org/abs/2210.00487
Autor:
Patsahan, T., Pizio, O.
Publikováno v:
Condensed Matter Physics, 2022, vol. 25, No. 2, 23201
We explore clustering of curcumin molecules in water by using the OPLS-UA model for the enol conformer of curcumin (J. Mol. Liq., 223, 707, 2016) and the SPC-E water model. With this purpose, solutions of 2, 4, 8, 12, 16 and 20 curcumin molecules in
Externí odkaz:
http://arxiv.org/abs/2206.15290
Publikováno v:
Condensed Matter Physics, 2021, Vol.24, No.3, 33601: 1-19
We have explored the phase behavior of a set of water-like models in slit pores of nanoscopic dimensions. The interaction between water and pore walls mimics the graphite surface. A version of density functional method is used as theoretical tools. T
Externí odkaz:
http://arxiv.org/abs/2110.04556
Publikováno v:
Condensed Matter Physics, 2021, Vol.24, No.3, 33503: 1-12
Monte Carlo computer simulations in the canonical and grand canonical statistical ensemble were used to explore the properties of the central force (CF1) water model. The intramolecular structure of the H$_2$O molecule is well reproduced by the model
Externí odkaz:
http://arxiv.org/abs/2110.04549
Publikováno v:
Condens. Matter Phys., 2020, vol. 23, No. 3, 34601
We explore the effects of composition and temperature on the apparent molar volumes of species of water-methanol mixtures. Isothermal-isobaric molecular dynamics simulations are used with this purpose. Several combinations of models for water and for
Externí odkaz:
http://arxiv.org/abs/2010.00442