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pro vyhledávání: '"Igor Yu. Gotlib"'
Autor:
Igor Yu. Gotlib, Alexey I. Victorov
Publikováno v:
Fluid Phase Equilibria. 454:116-121
Molecular dynamics (MD) simulations have been performed for solutions of two cross-associating chain molecular species (n-chains and p-chains) one of which (p-component) may contain both associative (“sticky”) and inactive monomer links. The solu
Publikováno v:
Fluid Phase Equilibria. 428:203-211
From Molecular Dynamic (MD) simulations we obtain the osmotic equation of state (EOS) and the energy for solution of large, weakly and asymmetrically charged rodlike ions in a neutralizing background that consists of continuous solvent and small sphe
Autor:
Anna P. Shishkina, Michail Voznesenskiy, Igor Yu. Gotlib, Alexey I. Victorov, K. A. Emelyanova
Publikováno v:
Journal of Chemical & Engineering Data. 61:4013-4022
Molecular-thermodynamic models are applied to network-forming systems of three types: (1) wormlike micelles of ionic surfactant, (2) water + oil + surfactant mixtures, and (3) mixtures of reversibly associating chainlike molecules. For ionic surfacta
Publikováno v:
The Journal of Physical Chemistry B. 120:7234-7243
Association equilibrium has been studied by molecular dynamics (MD) for mixtures of cross-associating molecules (n-decamer+p-dimer and n-decamer+p-decamer) in a good solvent. Each monomer of n-decamers carries an associative site (n-sticker); each mo
Autor:
Alexey I. Victorov, Igor Yu. Gotlib
Publikováno v:
Polymer. 187:122085
Thermodynamic and kinetic characteristics of chemical reactions in soft matter are affected by volume exclusion caused by an inert component (crowder). In previous molecular dynamics simulations we examined the crowding effect on the association equi
Publikováno v:
The Journal of Physical Chemistry C. 116:19554-19570
Morphologies of AgI1–xBrx (0 ≤ x ≤ 1) nanocrystalline structures formed in carbon single-wall nanotubes (SWNT), of diameter d = 11.5–17.6 A, have been investigated by molecular dynamics simulation. For AgI1–xBrx in a (10, 10) carbon SWNT (d
Publikováno v:
The Journal of Physical Chemistry C. 111:6613-6620
The bulk phase of poly(p-xylylene) (PPX) at 295−595 K and isolated PPX chains at 195−995 K have been simulated by molecular dynamics using TraPPE-UA model potentials. Thermodynamic properties, molecular mobility, and structural characteristics ha