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Introduction
Currently, I am involved in the study of the interfacial behavior of water in either its liquid or crystalline forms. Another, a pretty similar topic concerns the study of the influence of confinement curvature on the behavior of patchy particles. All such investigations require the use of computer simulations in a broad sense. We exploit molecular dynamics or advanced sampling Monte Carlo methods and, in the future, aim to combine both methods.
Skills and Expertise
Current institution
Additional affiliations
September 2024 - present
June 2021 - December 2021
Education
October 2018 - September 2022
October 2014 - July 2017
Publications
Publications (36)
The achievement of selectivity in the formation of cubic diamond is challenging due to the emergence of competing phases such as its hexagonal polymorph or clathrates possessing similar free energy....
The achievement of selectivity in the formation of cubic diamond is challenging due to the emergence of competing phases such as its hexagonal polymorph or clathrates possessing similar free energy. Although both polymorphs exhibit a complete photonic bandgap, the cubic diamond exhibits it at lower frequencies than the hexagonal counterpart, positi...
In this work, we perform a systematic computer simulation study of ice premelting, and explore the thickness and structure of quasi-liquid layers formed at the interface of ice with substrates of different hydrophilicity. Our study shows that interfacial premelting occurs on neutral substrates of whatever hydrophilicity, forming films of limited th...
A widely accepted phenomenological rule states that solids with free surfaces cannot be overheated. In this work we discuss this statement critically under the light of the statistical thermodynamics of interfacial roughening transitions. Our results show that the basal face of ice as described by the TIP4P/Ice model can remain mechanically stable...
Controlling the valency of directional interactions of patchy particles is insufficient for the selective formation of target crystalline structures due to the competition between phases of similar free energy. Examples of such are stacking hybrids of interwoven hexagonal and cubic diamonds with (i) its liquid phase, (ii) arrested glasses, or (iii)...
Achieving the formation of target open crystalline lattices from colloidal particles is of paramount importance for their potential application in photonics. Examples of such desired structures are the diamond, tetrastack, and pyrochlore lattices. Here, we demonstrate that the self-assembly of tetravalent patchy particles results in the selective f...
Achieving the formation of target open crystalline lattices from colloidal particles is of paramount importance for their potential application in photonics. Examples of such desired structures are the diamond, tetrastack, and pyrochlore lattices. Here, we demonstrate that the self-assembly of tetravalent patchy particles results in the selective f...
The ice surface is known for presenting a very small kinetic friction coefficient, but the origin of this property remains highly controversial to date. In this work, we revisit recent computer simulations of ice sliding on atomically smooth substrates, using newly calculated bulk viscosities for the TIP4P/ice water model. The results show that spo...
Correction for ‘Pursuing colloidal diamonds’ by Łukasz Baran et al. , Nanoscale , 2023, 15 , 10623–10633, https://doi.org/10.1039/D3NR01771K.
The endeavor to selectively fabricate cubic diamond is challenging due to the formation of competing phases such as its hexagonal polymorph or others possessing similar free energy. The necessity to achieve that is of paramount importance, since the cubic diamond is the only polymorph exhibiting a complete photonic bandgap making it a promising can...
We use Monte Carlo simulations to investigate the
behavior of Janus spheres composed of attractive and repulsive
parts confined between two parallel solid surfaces. The slits with
identical and competing walls are studied. The adsorption
isotherms of Janus particles are determined, and the impact of
the density in the pore on the morphology is disc...
The endeavor to selectively fabricate cubic diamond is challenging due to the formation of competing phases such as its hexagonal polymorph or others possessing similar free energy. The necessity to achieve that is of paramount importance, since the cubic diamond is the only polymorph exhibiting a complete photonic bandgap making it a promising can...
With an ever-increasing interest in water properties, many intermolecular force fields have been proposed to describe the behavior of water. Unfortunately, good models for liquid water usually cannot provide simultaneously an accurate melting point for ice. For this reason, the TIP4P/Ice model was developed at targeting the melting point, and has b...
The origin of ice slipperiness has been a matter of great controversy for more than a century, but an atomistic understanding of ice friction is still lacking. Here, we perform computer simulations of an atomically smooth substrate sliding on ice. In a large temperature range between 230 and 266 K, hydrophobic sliders exhibit a premelting layer sim...
With an ever-increasing interest in water properties, many intermolecular force fields have been proposed to describe the behavior of water. Unfortunately, good models for liquid water usually cannot provide simultaneously an accurate melting point for ice. For this reason, the TIP4P/Ice model was developed at targeting the melting point, and has b...
The origin of ice slipperiness has been a matter of great controversy for more than a century, but an atomistic understanding of ice friction is still lacking. Here, we perform computer simulations of an atomically smooth substrate sliding on ice. Our results show that a very small extent of interfacial premelting is sufficient to provide a lubrica...
We have performed an extensive constant temperature Molecular Dynamics study of two-dimensional systems involving Janus dumbbells and spherical particles. Janus dumbbells have been modelled as two spheres, labeled 1 and 2, joined together via harmonic bonds. Sphere 1 of a selected Janus dumbbell attracts the spheres of the same kind on other Janus...
We have performed an extensive constant temperature Molecular Dynamics study of two-dimensional systems involving Janus dumbbells and spherical particles. Janus dumbbells have been modelled as two spheres, labeled 1 and 2, joined together via harmonic bonds. Sphere 1 of a selected Janus dumbbell attracts the spheres of the same kind on other Janus...
We use coarse-grained molecular dynamics simulations to investigate the phase behavior of binary mixtures of di-substituted polyphenyl-like compounds and metal atoms of different sizes. We have estimated the possible on-surface behavior that could be useful for the target design of particular ordered networks. We have found that due to the variatio...
The manuscript presents the results of molecular dynamics simulations of the self-assembly of tetrasubstituted molecules. We have demonstrated that even slight changes of the interaction zone and the shape of molecules can drastically alter the behavior of investigated systems. This parameter can be reflected by substitution of diverse chemically a...
Self-assembled structures formed by chemical compounds with allowed internal rotations can form various ordered phases depending on the conformation. Using classical molecular dynamics and quantum calculations for tetraphenyl derivatives with different substitutions in X and Y positions (either hydroxyl or carboxyl group), we have investigated the...
The specially designed new compound of 5,5’-bis(4-hydroxyphenyl)-2,2’-dihydroxy-1,1’-biphenyl, can crystallize in different crystallographic systems. The molecule adopts the C–conformation for the torsion angle around 60o and the T–conformation for the angle around 130o, which differ in energy by ~0.8 kJ/mol. The theoretical studies for the gaseous...
We use molecular dynamics simulations to investigate the behavior of multivalent molecules in a single component system and in binary mixtures in various compositions. In the studies, we have found that depending on the molecule's and the linkers' geometry, we can control the pore size and observe the formation of novel ordered structures. We have...
We use Monte Carlo simulations to investigate the behavior of Janus spheres confined between two parallel surfaces. Janus particles are composed of attractive and repulsive parts. The slits with identical and competing walls are considered. In the studied systems, we have found: (i) the two-dimensional crystallization of clusters, (ii) the surface-...
We introduce a molecular dynamics (MD) coarse-grained model for the description of tripod building blocks. This model has been used by us already for linear, V-shape, and tetratopic molecules. We wanted to further extend its possibilities to trifunctional molecules to prove its versatility. For the chosen systems we have also compared the MD result...
We introduce the coarse-grained model, which allows to understand the self-assembly behavior of complex chemical compounds on solid surfaces. It has been shown that such a simplified approach can be used for various molecular architectures, such as tetratopic, V-shape and linear molecules. Moreover, different direction of interparticle interactions...
This paper presents simulations of the molecular dynamics and off-lattice Monte Carlo devoted to investigate self-assembly process of molecules with tetrapod architecture. Formation of diverse supramolecular networks were found, which were characterized by several structure and order parameters, such as two-dimensional structure factors and nematic...
Using Monte Carlo simulations, we investigate the self-organization of Janus disks confined in
in two-dimensional slits. Janus particles are modeled as circles composed of
attractive and repulsive parts. We consider the slits with identical walls and slits with
competing walls (the so-called Janus-like pores). We investigate how the system morpholo...
In this paper we check how the molecular architecture influences the self-assembly process of tetrapod molecules. These particles were built of the linear core and four attached arms. For this purpose we employ molecular dynamics simulation together with lattice Monte Carlo method to investigate the formation of supramolecular networks. To characte...
We study the phase behaviour and morphology of systems involving mixtures of isotropic and anisotropic particles. The investigations are carried out using Molecular Dynamics technique. For this purpose we have proposed a model suitable for Molecular Dynamic simulations of such systems. The main part of calculations was carried out for two system co...
Using molecular dynamics, we evaluate the potential of mean force for two models of hybrid nanoparticles, namely, for the models with fixed and movable chain ligands. We also investigate the structure of segments of chains around nanoparticles and its change when one nanoparticle approaches the other. In the case of an isolated particle, we also em...
We compare the results of simulations of models of nanoparticles in two dimensions. Nanoparticles are built of central, big circle (core) with 4 ligands attached to it. The models differ by the mobility of the ligands and by ligand-core interactions. We evaluated liquid-vapor phase diagrams, as well as structural and thermodynamic properties at sup...
