arXiv subjects

Denis S. Grebenkov

Publications and source records attributed to Denis S. Grebenkov.

At least 55 records · Page 3Linked to original sources

arXiv2023

Transport collapse in dynamically evolving networks

Transport in complex networks can describe a variety of natural and human-engineered processes including biological, societal and technological ones. However, how the properties of the source and drain nodes can affect transport subject to random failures, attacks or maintenance optimization in the network remain unknown. In this paper, the effects of both the distance between the source and drain nodes and of the degree of the source node on the time of transport collapse are studied in scale-free and lattice-based transport networks. These effects are numerically evaluated for two strategies, which employ either transport-based or random link removal. Scale-free networks with small distances are found to result in larger times of collapse. In lattice-based networks, both the dimension and boundary conditions are shown to have a major effect on the time of collapse. We also show that adding a direct link between the source and the drain increases the robustness of scale-free networks when subject to random link removals. Interestingly, the distribution of the times of collapse is then similar to the one of lattice-based networks.

cond-mat.stat-mech↗

arXiv2023

Slip length for a viscous flow over spiky surfaces

For a model of a 3D coating composed of a bi-periodic system of parallel riblets with gaps we analytically derive an approximate formula for the effective slip length (an offset from the flat surface at which the flow velocity would extrapolate to zero) as a function of the geometry of the system (riblet period, riblet height, and relative gap size). This formula is valid for an arbitrary fraction of gaps (i.e from narrow riblets to narrow gaps) and agrees with the known analytical results for the 2D periodic coating of riblets without gaps. We validate our analytical results with the numerical solution of the equations of the viscous (creeping) flow over the riblets with gaps.

physics.flu-dyn↗

arXiv2023

Diffusion-controlled reactions with non-Markovian binding/unbinding kinetics

We develop a theory of reversible diffusion-controlled reactions with generalized binding/unbinding kinetics. In this framework, a diffusing particle can bind to the reactive substrate after a random number of arrivals onto it, with a given threshold distribution. The particle remains bound to the substrate for a random waiting time drawn from another given distribution and then resumes its bulk diffusion until the next binding, and so on. When both distributions are exponential, one retrieves the conventional first-order forward and backward reactions whose reversible kinetics is described by generalized Collins-Kimball's (or back-reaction) boundary condition. In turn, if either of distributions is not exponential, one deals with generalized (non-Markovian) binding or unbinding kinetics (or both). Combining renewal technique with the encounter-based approach, we derive spectral expansions for the propagator, the concentration of particles, and the diffusive flux on the substrate. We study their long-time behavior and reveal how anomalous rarity of binding or unbinding events due to heavy tails of the threshold and waiting time distributions may affect such reversible diffusion-controlled reactions. Distinctions between time-dependent reactivity, encounter-dependent reactivity, and a convolution-type Robin boundary condition with a memory kernel are elucidated.

physics.chem-ph↗

arXiv2023

An encounter-based approach to the escape problem

We revise the encounter-based approach to imperfect diffusion-controlled reactions, which employs the statistics of encounters between a diffusing particle and the reactive region to implement surface reactions. We extend this approach to deal with a more general setting, in which the reactive region is surrounded by a reflecting boundary with an escape region. We derive a spectral expansion for the full propagator and investigate the behavior and probabilistic interpretations of the associated probability flux density. In particular, we obtain the joint probability density of the escape time and the number of encounters with the reactive region before escape, and the probability density of the first-crossing time of a prescribed number of encounters. We briefly discuss generalizations of the conventional Poissonian-type surface reaction mechanism described by Robin boundary condition and potential applications of this formalism in chemistry and biophysics.

cond-mat.stat-mech↗

arXiv2023

Effects of target anisotropy on harmonic measure and mean first-passage time

In this paper, we investigate the influence of target anisotropy on two characteristics of diffusion-controlled reactions: harmonic measure density and mean first-passage time. First, we compute the volume-averaged harmonic measure density on prolate and oblate spheroidal targets inside a confining domain in three dimensions. This allows us to quantify the uniformity of this density in the small target limit. Second, we derive an explicit expression of the mean first-passage time to such targets and analyze the effect of anisotropy. In particular, we illustrate the accuracy of the capacitance approximation for small targets.

cond-mat.soft↗

arXiv2023

Survival in a nanoforest of absorbing pillars

We investigate the survival probability of a particle diffusing between two parallel reflecting planes toward a periodic array of absorbing pillars. We approximate the periodic cell of this system by a cylindrical tube containing a single pillar. Using a mode matching method, we obtain an exact solution of the modified Helmholtz equation in this domain that determines the Laplace transform of the survival probability and the associated distribution of first-passage times. This solution reveals the respective roles of several geometric parameters: the height and radius of the pillar, the inter-pillar distance, and the distance between confining planes. This model allows us to explore different asymptotic regimes in the probability density of the first-passage time. In the practically relevant case of a large distance between confining planes, we argue that the mean first-passage time is much larger than the typical time and thus uninformative. We also illustrate the failure of the capacitance approximation for the principal eigenvalue of the Laplace operator. Some practical implications and future perspectives are discussed.

cond-mat.stat-mech↗

arXiv2022

Diffusion towards a nanoforest of absorbing pillars

Spiky coatings (also known as nanoforests or Fakir-like surfaces) have found many applications in chemical physics, material sciences and biotechnology, such as superhydrophobic materials, filtration and sensing systems, selective protein separation, to name but a few. In this paper, we provide a systematic study of steady-state diffusion towards a periodic array of absorbing cylindrical pillars protruding from a flat base. We approximate a periodic cell of this system by a circular tube containing a single pillar, derive an exact solution of the underlying Laplace equation, and deduce a simple yet exact representation for the total flux of particles onto the pillar. The dependence of this flux on the geometric parameters of the model is thoroughly analyzed. In particular, we investigate several asymptotic regimes such as a thin pillar limit, a disk-like pillar, and an infinitely long pillar. Our study sheds a light onto the trapping efficiency of spiky coatings and reveals the roles of pillar anisotropy and diffusional screening.

physics.chem-ph↗

arXiv2022

Spectral branch points of the Bloch-Torrey operator

We investigate the peculiar feature of non-Hermitian operators, namely, the existence of spectral branch points (also known as exceptional or level crossing points), at which two (or many) eigenmodes collapse onto a single eigenmode and thus loose their completeness. Such branch points are generic and produce non-analyticities in the spectrum of the operator, which, in turn, result in a finite convergence radius of perturbative expansions based on eigenvalues and eigenmodes that can be relevant even for Hermitian operators. We start with a pedagogic introduction to this phenomenon by considering the case of $2\times 2$ matrices and explaining how the analysis of more general differential operators can be reduced to this setting. We propose an efficient numerical algorithm to find spectral branch points in the complex plane. This algorithm is then employed to show the emergence of spectral branch points in the spectrum of the Bloch-Torrey operator $-\nabla^2 - igx$, which governs the time evolution of the nuclear magnetization under diffusion and precession. We discuss their mathematical properties and physical implications for diffusion nuclear magnetic resonance experiments in general bounded domains.

math-ph↗

arXiv2022

Encounter-based approach to diffusion with resetting

An encounter-based approach consists in using the boundary local time as a proxy for the number of encounters between a diffusing particle and a target to implement various surface reaction mechanisms on that target. In this paper, we investigate the effects of stochastic resetting onto diffusion-controlled reactions in bounded confining domains. We first discuss the effect of position resetting onto the propagator and related quantities; in this way, we retrieve a number of earlier results but also provide complementary insights onto them. Second, we introduce boundary local time resetting and investigate its impact. Curiously, we find that this type of resetting does not alter the conventional propagator governing the diffusive dynamics in the presence of a partially reactive target with a constant reactivity. In turn, the generalized propagator for other surface reaction mechanisms can be significantly affected. Our general results are illustrated for diffusion on an interval with reactive endpoints. Further perspectives and some open problems are discussed.

cond-mat.stat-mech↗

arXiv2022

Statistics of diffusive encounters with a small target: Three complementary approaches

Diffusive search for a static target is a common problem in statistical physics with numerous applications in chemistry and biology. We look at this problem from a different perspective and investigate the statistics of encounters between the diffusing particle and the target. While an exact solution of this problem was recently derived in the form of a spectral expansion over the eigenbasis of the Dirichlet-to-Neumann operator, the latter is generally difficult to access for an arbitrary target. In this paper, we present three complementary approaches to approximate the probability density of the rescaled number of encounters with a small target in a bounded confining domain. In particular, we derive a simple fully explicit approximation, which depends only on a few geometric characteristics such as the surface area and the harmonic capacity of the target, and the volume of the confining domain. We discuss the advantages and limitations of three approaches and check their accuracy. We also deduce an explicit approximation for the distribution of the first-crossing time, at which the number of encounters exceeds a prescribed threshold. Its relations to common first-passage time problems are discussed.

cond-mat.stat-mech↗

arXiv2022

Search efficiency in the Adam-Delbrück reduction-of-dimensionality scenario versus direct diffusive search

The time instant -- the first-passage time (FPT) -- when a diffusive particle (e.g., a ligand such as oxygen or a signalling protein) for the first time reaches an immobile target located on the surface of a bounded three-dimensional domain (e.g., a hemoglobin molecule or the cellular nucleus) is a decisive characteristic time-scale in diverse biophysical and biochemical processes, as well as in intermediate stages of various inter- and intra-cellular signal transduction pathways. Adam and Delbrück put forth the reduction-of-dimensionality concept, according to which a ligand first binds non-specifically to any point of the surface on which the target is placed and then diffuses along this surface until it locates the target. In this work, we analyse the efficiency of such a scenario and confront it with the efficiency of a direct search process, in which the target is approached directly from the bulk and not aided by surface diffusion. We consider two situations: (i) a single ligand is launched from a fixed or a random position and searches for the target, and (ii) the case of "amplified" signals when $N$ ligands start either from the same point or from random positions, and the search terminates when the fastest of them arrives to the target. For such settings, we go beyond the conventional analyses, which compare only the mean values of the corresponding FPTs. Instead, we calculate the full probability density function of FPTs for both scenarios and study its integral characteristic -- the "survival" probability of a target up to time $t$. On this basis, we examine how the efficiencies of both scenarios are controlled by a variety of parameters and single out realistic conditions in which the reduction-of-dimensionality scenario outperforms the direct search.

cond-mat.stat-mech↗

arXiv2022

First-passage times of multiple diffusing particles with reversible target-binding kinetics

We investigate a class of diffusion-controlled reactions that are initiated at the time instance when a prescribed number $K$ among $N$ particles independently diffusing in a solvent are simultaneously bound to a target region. In the irreversible target-binding setting, the particles that bind to the target stay there forever, and the reaction time is the $K$-th fastest first-passage time to the target, whose distribution is well-known. In turn, reversible binding, which is common for most applications, renders theoretical analysis much more challenging and drastically changes the distribution of reaction times. We develop a renewal-based approach to derive an approximate solution for the probability density of the reaction time. This approximation turns out to be remarkably accurate for a broad range of parameters. We also analyze the dependence of the mean reaction time or, equivalently, the inverse reaction rate, on the main parameters such as $K$, $N$, and binding/unbinding constants. Some biophysical applications and further perspectives are briefly discussed.

physics.chem-ph↗

arXiv2022

First-passage times to anisotropic partially reactive targets

We investigate restricted diffusion in a bounded domain towards a small partially reactive target in three- and higher-dimensional spaces. We propose a simple explicit approximation for the principal eigenvalue of the Laplace operator with mixed Robin-Neumann boundary conditions. This approximation involves the harmonic capacity and the surface area of the target, the volume of the confining domain, the diffusion coefficient and the reactivity. The accuracy of the approximation is checked by using a finite-elements method. The proposed approximation determines also the mean first-reaction time, the long-time decay of the survival probability, and the overall reaction rate on that target. We identify the relevant length scale of the target, which determines its trapping capacity, and investigate its relation to the target shape. In particular, we study the effect of target anisotropy on the principal eigenvalue by computing the harmonic capacity of prolate and oblate spheroids in various space dimensions. Some implications of these results in chemical physics and biophysics are briefly discussed.

cond-mat.stat-mech↗

arXiv2022

Depletion of Resources by a Population of Diffusing Species

Depletion of natural and artificial resources is a fundamental problem and a potential cause of economic crises, ecological catastrophes, and death of living organisms. Understanding the depletion process is crucial for its further control and optimized replenishment of resources. In this paper, we investigate a stock depletion by a population of species that undergo an ordinary diffusion and consume resources upon each encounter with the stock. We derive the exact form of the probability density of the random depletion time, at which the stock is exhausted. The dependence of this distribution on the number of species, the initial amount of resources, and the geometric setting is analyzed. Future perspectives and related open problems are discussed.

cond-mat.stat-mech↗

arXiv2022

Mean first-passage time to a small absorbing target in three-dimensional elongated domains

We derive an approximate formula for the mean first-passage time (MFPT) to a small absorbing target of arbitrary shape inside an elongated domain of a slowly varying axisymmetric profile. For this purpose, the original Poisson equation in three dimensions is reduced an effective one-dimensional problem on an interval with a semi-permeable semi-absorbing membrane. The approximate formula captures correctly the dependence of the MFPT on the distance to the target, the radial profile of the domain, and the size and the shape of the target. This approximation is validated by Monte Carlo simulations.

physics.chem-ph↗

arXiv2022

Reversible Target-Binding Kinetics of Multiple Impatient Particles

Certain biochemical reactions can only be triggered after binding of a sufficient number of particles to a specific target region such as an enzyme or a protein sensor. We investigate the distribution of the reaction time, i.e., the first instance when all independently diffusing particles are bound to the target. When each particle binds irreversibly, this is equivalent to the first-passage time of the slowest (last) particle. In turn, reversible binding to the target renders the problem much more challenging and drastically changes the distribution of the reaction time. We derive the exact solution of this problem and investigate the short-time and long-time asymptotic behaviors of the reaction time probability density. We also analyze how the mean reaction time depends on the unbinding rate and the number of particles. Our exact and asymptotic solutions are compared to Monte Carlo simulations.

physics.chem-ph↗

arXiv2021

An encounter-based approach for restricted diffusion with a gradient drift

We develop an encounter-based approach for describing restricted diffusion with a gradient drift towards a partially reactive boundary. For this purpose, we introduce an extension of the Dirichlet-to-Neumann operator and use its eigenbasis to derive a spectral decomposition for the full propagator, i.e., the joint probability density function for the particle position and its boundary local time. This is the central quantity that determines various characteristics of diffusion-influenced reactions such as conventional propagators, survival probability, first-passage time distribution, boundary local time distribution, and reaction rate. As an illustration, we investigate the impact of a constant drift onto the boundary local time for restricted diffusion on an interval. More generally, this approach accesses how external forces may influence the statistics of encounters of a diffusing particle with the reactive boundary.

physics.chem-ph↗

arXiv2021

Distribution of first-reaction times with target regions on boundaries of shell-like domains

We study the probability density function (PDF) of the first-reaction times between a diffusive ligand and a membrane-bound, immobile imperfect target region in a restricted "onion-shell" geometry bounded by two nested membranes of arbitrary shapes. For such a setting, encountered in diverse molecular signal transduction pathways or in the narrow escape problem with additional steric constraints, we derive an exact spectral form of the PDF, as well as present its approximate form calculated by help of the so-called self-consistent approximation. For a particular case when the nested domains are concentric spheres, we get a fully explicit form of the approximated PDF, assess the accuracy of this approximation, and discuss various facets of the obtained distributions. Our results can be straightforwardly applied to describe the PDF of the terminal reaction event in multi-stage signal transduction processes.

physics.chem-ph↗