Toward Molecular Fractals on Surfaces: Designing Covalent Structures with the Monte Carlo Simulation Method

P Szabelski, J Lisiecki - The Journal of Physical Chemistry C, 2023 - ACS Publications
Deterministic fractals have long been considered abstract objects with unique structural
properties, and their experimental realization by systematic molecular design has been …

Off-Lattice Coarse-Grained Model of Surface-Confined Metal–Organic Architectures

VA Gorbunov, AI Uliankina… - The Journal of Physical …, 2023 - ACS Publications
An off-lattice model of self-assembling surface-confined metal–organic nanostructures
(SMONs) comprising tripod molecules has been developed. The model considers the …

Thermodynamics of liquid and fluid mixtures from the kinetic Monte Carlo viewpoint

EA Ustinov - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
In this study a binary mixture is modelled in a uniform simulation cell at various temperatures
using an extended version of the grand canonical kinetic Monte Carlo (GC-kMC) method …

Equilibrium structure of a dense trimesic acid monolayer on a homogeneous solid surface: from atomistic simulation to thermodynamics

SS Akimenko, VA Gorbunov, EA Ustinov - … Chemistry Chemical Physics, 2023 - pubs.rsc.org
A general methodology for determining the thermodynamic characteristics of rigid organic
crystals on the atomistic level is presented. The proposed approach is based on a …

Thermodynamics and simulation of 3D crystals and phase transitions under external fields

EA Ustinov - The Journal of Chemical Physics, 2024 - pubs.aip.org
A field-supported multiphase kinetic Monte Carlo method previously applied to self-
assembled trimesic acid molecular layers [Ustinov et al., Phys. Chem. Chem. Phys. 24 …

Shape-interaction dualism: unraveling complex phase behavior in triangular particle monolayers

SS Akimenko, VA Gorbunov… - Journal of Physics …, 2024 - iopscience.iop.org
This paper examines the effect of finite attractive and repulsive interactions on the self-
assembly of triangular-shaped particles on a triangular lattice. The ground state analysis of …

НОВЫЕ ПОДХОДЫ К МОДЕЛИРОВАНИЮ ОРГАНИЧЕСКИХ АДСОРБЦИОННЫХ МОНОСЛОЕВ

ВА Горбунов, СС Акименко, ЕА Устинов - Москва, 2023 - elibrary.ru
Подходы к синтезу и физико-химические свойства функциональных органических
монослоев на поверхности твердого тела активно исследуются последние 20 лет [1-3] …

ФИЗИКО-ХИМИЧЕСКИЕ ПРОБЛЕМЫ АДСОРБЦИИ, СТРУКТУРЫ И ХИМИИ ПОВЕРХНОСТИ НАНОПОРИСТЫХ МАТЕРИАЛОВ

АА ФОМКИН, ГА ПЕТУХОВА, МБ АЛЕХИНА… - Москва, 2023 - elibrary.ru
В сборнике представлены материалы Всероссийского симпозиума с международным
участием «Физико-химические проблемы адсорбции, структуры и химии поверхности …