Peter Yatsyshin

• Doctor of Philosophy
• Research Associate at The Alan Turing Institute

Selecting cost-effective optimal sensor configurations for subsequent inference of parameters in black-box stochastic systems faces significant computational barriers. We propose a novel and robust approach, modelling the joint distribution over input parameters and solution with a joint energy-based model, trained on simulation data. Unlike existi...

The swift progression and expansion of machine learning (ML) have not gone unnoticed within the realm of statistical mechanics. In particular, ML techniques have attracted attention by the classical density-functional theory (DFT) community, as they enable automatic discovery of free-energy functionals to determine the equilibrium-density profile o...

Liquidity providers are essential for the function of decentralized exchanges to ensure liquidity takers can be guaranteed a counterparty for their trades. However, liquidity providers investing in liquidity pools face many risks, the most prominent of which is impermanent loss. Currently, analysis of this metric is difficult to conduct due to diff...

We develop a novel data-driven approach to the inverse problem of classical statistical mechanics: Given the experimental data on the collective motion of a classical many-body system, how does one characterize the free energy landscape of that system? By combining non-parametric Bayesian inference with physically motivated constraints, we develop...

This work introduces a theoretical framework to describe the dynamics of reacting multi-species fluid systems in-and-out of equilibrium. Our starting point is the system of generalised Langevin equations which describes the evolution of the positions and momenta of the constituent particles. One particular difficulty that this system of generalised...

We propose a novel data-driven approach to solving a classical statistical mechanics problem: given data on collective motion of particles, characterise the set of free energies associated with the system of particles. We demonstrate empirically that the particle data contains all the information necessary to infer a free energy. While traditional...

In this work we introduce a finite-volume numerical scheme for solving stochastic gradient flow equations. Such equations are of crucial importance within the framework of fluctuating hydrodynamics and dynamic density functional theory. Our proposed scheme deals with general free-energy functionals, including, for instance, external fields or inter...

Polymer-grafted nanoparticles (PGNPs) can provide property profiles than cannot be obtained individually by polymers or nanoparticles (NPs). Here, we have studied the mixing--demixing transition of symmetric copolymer melts of polymer-grafted spherical nanoparticles by means of coarse-grained molecular dynamics simulation and a theoretical mean-fie...

In this work we introduce a finite-volume numerical scheme for solving stochastic gradient flow equations. Such equations are of crucial importance within the framework of fluctuating hydrodynamics and dynamic density functional theory. Our proposed scheme deals with general free-energy functionals, including, for instance, external fields or inter...

Polymer-grafted nanoparticles can provide property profiles than cannot be obtained individually by polymers or nanoparticles. Here, we have studied the order--disorder transition of symmetric copolymer melts of polymer-grafted nanoparticles with spherical nanoparticles by means of coarse-grained molecular dynamics simulation and a theoretical mode...

We analyze a variant of the Desai-Zwanzig model [J. Stat. Phys. 19, 1 (1978)]. In particular, we study stationary states of the mean field limit for a system of weakly interacting diffusions moving in a multiwell potential energy landscape, coupled via a Curie-Weiss type (quadratic) interaction potential. The location and depth of the local minima...

We analyze a variant of the Desai-Zwanzig model [J. Stat. Phys. {\bf 19}1-24 (1978)]. In particular, we study stationary states of the mean field limit for a system of weakly interacting diffusions moving in a multi-well potential energy landscape, coupled via a Curie-Weiss type (quadratic) interaction potential. The location and depth of the local...

A great deal of experimental evidence suggests that a wide spectrum of phase transitions occur in a multistage manner via the appearance and subsequent transformation of intermediate metastable states. Such multistage mechanisms cannot be explained within the realm of the classical nucleation framework. Hence, there is a strong need to develop new...

This contribution is based on our talk at the BIRS Workshop on “Coupled Mathematical Models for Physical and Biological Nanoscale Systems and Their Applications”. Our aim here is to summarize and bring together recent advances in wetting of nanostructured surfaces, using classical density-functional theory (DFT). Classical DFT is an ab initio theor...

Wetting is a rather efficient mechanism for nucleation of a phase (typically liquid) on the interface between two other phases (typically solid and gas). In many experimentally accessible cases of wetting, the interplay between the substrate structure, and the fluid-fluid and fluid-substrate intermolecular interactions brings about an entire ``zoo"...

We present a numerical study of a simple density functional theory model of fluid adsorption occurring on a planar wall decorated with a narrow deep stripe of a weaker adsorbing (relatively solvophobic) material, where wall-fluid and fluid-fluid intermolecular forces are considered to be dispersive. Both the stripe and outer substrate exhibit first...

We introduce a versatile bottom-up derivation of a formal theoretical framework to describe (passive) soft-matter systems out of equilibrium subject to fluctuations. We provide a unique connection between the constituent-particle dynamics of real systems and the time evolution equation of their measurable (coarse-grained) quantities, such as local...

We investigate the hydrodynamic properties of a Lennard-Jones fluid confined to a nanochannel using molecular dynamics simulations. For channels of different widths and hydrophilic-hydrophobic surface wetting properties, profiles of the fluid density, stress, and viscosity across the channel are obtained and analysed. In particular, we propose a li...

Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of interfacial phenomena, as well as problems in adsorption, colloidal science and phase transitions in fluids. Typical DF...

Even simple fluids on simple substrates can exhibit very rich surface phase behaviour. To illustrate this, we consider fluid adsorption on a planar wall chemically patterned with a deep stripe of a different material. In this system, two phase transitions compete: unbending and pre-wetting. Using microscopic density-functional theory, we show that,...

Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of interfacial phenomena, as well as problems in adsorption, colloidal science and phase transitions in fluids. Typical DF...

In this special issue article, we bring together our recent research on wetting in confinement, in particular planar walls, wedges, capillary grooves and slit pores, with emphasis on phase transitions and competition between wetting, filling and condensation, and highlight their similarities and disparities. The results presented are obtained with...

We study continuous interfacial transitions, analagous to two-dimensional complete wetting, associated with the first-order prewetting line, which can occur on steps, patterned walls, grooves and wedges, and which are sensitive to both the range of the intermolecular forces and interfacial fluctuation effects. These transitions compete with wetting...

We study liquid adsorption in narrow rectangular capped capillaries formed by capping two parallel planar walls (a slit pore) with a third wall orthogonal to the two planar walls. The most important transition in confined fluids is arguably condensation, where the pore becomes filled with the liquid phase which is metastable in the bulk. Depending...

Consider a two-dimensional capped capillary pore formed by capping two parallel planar walls with a third wall orthogonal to the two planar walls. This system reduces to a slit pore sufficiently far from the capping wall and to a single planar wall when the side walls are far apart. Not surprisingly, wetting of capped capillaries is related to wett...

In this two-part study we investigate the phase behaviour of a fluid spatially confined in a semi-infinite rectangular pore formed by three orthogonal walls and connected to a reservoir maintaining constant values of pressure and temperature in the fluid. Far from the capping wall this prototypical two-dimensional system reduces to a one-dimensiona...

In Part II of this study we consider two cases of three-phase coexistence. First, the capped capillary may allow for vapour, drop-like, and slab-like phases to coexist at the same values of temperature and chemical potential. Second, the slit pore forming the bulk of the capped capillary may allow for the coexistence between vapour, planar prewetti...

We report a new first-order phase transition preceding capillary condensation and corresponding to the discontinuous formation of a curved liquid meniscus. Using a mean-field microscopic approach based on the density functional theory we compute the complete phase diagram of a prototypical two-dimensional system exhibiting capillary condensation, n...

Starting from the Kramers equation for the phase-space dynamics of the N-body probability distribution, we derive a dynamical density functional theory (DDFT) for colloidal fluids including the effects of inertia and hydrodynamic interactions (HI). We compare the resulting theory to extensive Langevin dynamics simulations for both hard rod systems...

We propose a numerical scheme based on the Chebyshev pseudo-spectral collocation method for solving the integral and integro-differential equations of the density-functional theory and its dynamic extension. We demonstrate the exponential convergence of our scheme, which typically requires much fewer discretization points to achieve the same accura...

We study the dynamics of a colloidal fluid in the full position- momentum phase space. These dynamics are modelled by stochastic equations of motion for a large number of identical spherical particles. We include the full hydrodynamic interactions, which strongly influence the non-equilibrium properties of the system. For large systems, the number...

The structure, stability and annihilation of a novel finite quantum object—electron–positron droplet (EPD)—is investigated. An EPD can briefly be defined as the 'metallic' phase of electron–positron matter. Our analysis is based on the non-relativistic Hartree–Fock (HF) approximation. In order to reveal the effect of correlation, we discuss our new...

The cross section of photodetachment of electrons from negative Na− ions is calculated using the methods of many-body theory. Main attention is paid to the description of experimentally observed resonances in the vicinity of the ionization threshold of the inner 2p shell. It is shown that multielectron correlations, such as dynamic shielding of the...