Zobrazeno 1 - 10
of 61
pro vyhledávání: '"O. Pizio,§ and"'
Publikováno v:
Condensed Matter Physics, Vol 27, Iss 2 (2024)
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:
https://doaj.org/article/4fcf2f7f9020488cbdd0811b4e97fea9
Publikováno v:
Condensed Matter Physics, Vol 27, Iss 1 (2024)
This special issue Condensed Matter Physics, entitled "Computer Simulations of Soft Matter" is dedicated to Jaroslav Ilnytskyi on the occasion of his 60-th birthday. Prof. J. Ilnytskyi is one of scientific leaders of the Institute for Condensed Matte
Externí odkaz:
https://doaj.org/article/c6ca431155be4c5695e7e99b3497187a
Publikováno v:
Condensed Matter Physics, Vol 27, Iss 1 (2024)
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:
https://doaj.org/article/56abb44dfb9a49c9b82a5b73ace145db
Autor:
T. Patsahan, O. Pizio
Publikováno v:
Condensed Matter Physics, Vol 26, Iss 3, p 33605 (2023)
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:
https://doaj.org/article/95bf47682e3f49ecae7669ce094df639
Publikováno v:
Condensed Matter Physics, Vol 25, Iss 4, p 44201 (2022)
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:
https://doaj.org/article/000c496802d94c4a98b0d95a0cc89d84
Publikováno v:
Condensed Matter Physics, Vol 25, Iss 3, p 33202 (2022)
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:
https://doaj.org/article/3a9898903caa408c9c2db3d9741a1956
Publikováno v:
Condensed Matter Physics, Vol 25, Iss 3, p 33603 (2022)
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:
https://doaj.org/article/9a56a087ff424f939cb3a77b12c5f414
Autor:
T. Patsahan, O. Pizio
Publikováno v:
Condensed Matter Physics, Vol 25, Iss 2, p 23201 (2022)
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:
https://doaj.org/article/0db6037ccee64995b333a5f5600b37b2
Publikováno v:
Condensed Matter Physics, p 33503 (2021)
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_2O molecule is well reproduced by the model.
Externí odkaz:
https://doaj.org/article/015ab98ac27b480ab480be813b529fdb
Publikováno v:
Condensed Matter Physics, p 33601 (2021)
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:
https://doaj.org/article/443f594065be4284924011a2584d17da