Related papers: Thermodynamic relations at the coupling boundary i…
On the basis of the information theory approach we propose a novel statistical scheme for analyzing the evolution of coupled adsorbate-substrate systems, in which the substrate undergoes the adsorbate-induced transformations. A relation…
In this paper a new theory is developed for the self - assembly of associating molecules confined to a single spatial dimension, but allowed to explore all orientation angles. The interplay of the anisotropy of the pair potential and the…
Atomistic-to-Continuum (AtC) coupling methods are a novel means of computing the properties of a discrete crystal structure, such as those containing defects, that combine the accuracy of an atomistic (fully discrete) model with the…
Reaction-diffusion processes are the foundational model for a diverse range of complex systems, ranging from biochemical reactions to social agent-based phenomena. The underlying dynamics of these systems occur at the individual…
The general theory of a complex system of nonlinear chemical reactions is a primary language of chemistry that includes chemical engineering and cellular biochemistry. Its significance as an analytical framework, however, has not been fully…
A novel Douglas alternating direction implicit (ADI) method is proposed in this work to solve a two-dimensional (2D) heat equation with interfaces. The ADI scheme is a powerful finite difference method for solving parabolic equations, due…
In standard treatments of open quantum systems, the reduced dynamics is described starting from the assumption that the system and the environment are initially uncorrelated. This assumption, however, is not always guaranteed in realistic…
Using simulations or experiments performed at some set of temperatures to learn about the physics or chemistry at some other arbitrary temperature is a problem of immense practical and theoretical relevance. Here we develop a framework…
We investigate the thermodynamics of one-dimensional Bose gases in the strongly correlated regime. To this end, we prepare ensembles of independent 1D Bose gases in a two-dimensional optical lattice and perform high-resolution in situ…
Adaptive Molecular Resolution approaches in Molecular Dynamics are becoming relevant tools for the analysis of molecular liquids characterized by the interplay of different physical scales. The essential difference among these methods is in…
Presented in this paper is a derivation of a 2D catalytic reaction-based model to solve combinatorial optimization problems (COPs). The simulated catalytic reactions, a computational metaphor, occurs in an artificial chemical reactor that…
We obtain, using semi-analytical transfer operator techniques, the Edwards thermodynamics of a one-dimensional model of blocks connected by harmonic springs and subjected to dry friction. The theory is able to reproduce the linear…
Relative pose estimation provides a promising way for achieving object-agnostic pose estimation. Despite the success of existing 3D correspondence-based methods, the reliance on explicit feature matching suffers from small overlaps in…
We develop an exact theory of coherence-selective stroboscopic resetting for quadratic open quantum systems within the single-particle density-matrix formalism. We focus on the survival of coherences and the associated thermodynamic cost at…
Thermodynamic and structural properties of the tangent diatomic fluid are studied in the framework provided by the Reference Interaction Site Model (RISM) theory, coupled with a Modified Hypernetted Chain closure. The enforcement of the…
Many popular methods for the calculation of chemical potentials rely on the insertion of test particles into the target system. In the case of liquids and liquid mixtures, this procedure increases in difficulty upon increasing density or…
The 3D reference interaction site model (3D-RISM) of molecular solvation is a powerful tool for computing the equilibrium thermodynamics and density distributions of solvents, such as water and co-ions, around solute molecules. However,…
We investigate associative-memory behavior in a reconfigurable particle packing programmed by purely local cyclic driving. The system is a two-dimensional bidisperse Lennard--Jones particle assembly with periodic boundaries evolved under…
Open biochemical systems of interacting molecules are ubiquitous in life-related processes. However, established computational methodologies, like molecular dynamics, are still mostly constrained to closed systems and timescales too small…
Thermal waves are caused by pure diffusion: their amplitude is decreased by more than a factor of 500 within a propagation distance of one wavelength. The diffusion equation, which describes the temperature as a function of space and time,…