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

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 the lattice model has revealed an infinite sequence of ordered structures, a phenomenon referred to as the 'devil's staircase' of phase transitions. The model has been studied at finite temperatures using both the transfer-matrix and tensor renormalization group methods.

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

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 combination of grid interpolation of the precalculated intermolecular potential and kinetic Monte Carlo simulation of the gas-crystal system with an explicit interphase. The two-phase system is stabilized in a wide range of external parameters with an imposed external potential and damping field.

Tensor renormalization group study of orientational ordering in simple models of adsorption monolayers.

A simple lattice model of the orientational ordering in organic adsorption layers that considers the directionality of intermolecular interactions is proposed. The symmetry and the number of rotational states of the adsorbed molecule are the main parameters of the model. The model takes into account both the isotropic and directional contributions to the molecule-molecule interaction potential.

Tensor network construction for lattice gas models: Hard-core and triangular lattice models.

The representation of complex lattice models in the form of a tensor network is a promising approach to the analysis of the thermodynamics of such systems. Once the tensor network is built, various methods can be used to calculate the partition function of the corresponding model. However, it is possible to build the initial tensor network in different ways for the same model.

Thermodynamics of self-assembled molecular layers of trimesic acid from fields-supported kinetic Monte Carlo simulation.

In this study we present a thermodynamic analysis of several self-assembled molecular layers of trimesic acid (TMA), gas-solid and solid-solid transitions in such layers using the recently proposed Field(s)-supported MultiPhase kinetic Monte Carlo (FsMP/kMC) method. Simulations were performed in an elongated cell comprising a gas-crystal system under an external potential and a damping field imposed on the gas phase and the interphase. The damping field diminishes the intermolecular potentials, which makes it possible to increase the gas phase density by several orders of magnitude.