Related papers: A Simple Statistical Mechanical Approach for Study…
This work introduces a methodology for the statistical mechanical analysis of polymeric chains under tension controlled by optical or magnetic tweezers at thermal equilibrium with an embedding fluid medium. The response of single bonds…
The treatment of quantum thermodynamic systems beyond weak coupling is of increasing relevance, yet extremely challenging. The evaluation of thermodynamic quantities in strong-coupling regimes requires a nonperturbative knowledge of the…
We present an extensive set of surface and chemisorption energies calculated using state of the art many-body perturbation theory. In the first part of the paper we consider ten surface reactions in the low coverage regime where…
A co-polycondensation reaction is discussed analytically and by Monte-Carlo simulations where two reactive units compete for reactions with an alternating third reactive unit, whereby irreversible reactions replace bonds which are able to…
A variety of enhanced statistical and numerical methods are now routinely used to extract comprehensible and relevant thermodynamic information from the vast amount of complex, high-dimensional data obtained from intensive molecular…
Absorption imaging is a commonly adopted method to acquire, with high temporal resolution, spatial information on a partially transparent object. It relies on the interference between a probe beam and the coherent response of the object. In…
We present a detailed study of a model of close-packed dimers on the square lattice with an interaction between nearest-neighbor dimers. The interaction favors parallel alignment of dimers, resulting in a low-temperature crystalline phase.…
We show that the thermodynamic Bethe ansatz equations for one-dimensional integrable many-body systems can be reinterpreted in such a way that they only code the statistical interactions, in the sense of Haldane, between particles of…
We investigate the thermal and structural properties of knotted diblock copolymer rings using a coarse-grained lattice model in an implicit solvent. The system is studied by means of the Wang--Landau Monte Carlo algorithm, allowing us to…
Despite the long-recognized fact that chemical structure and specific interactions greatly influence the thermodynamic properties of polymer systems, a predictive molecular theory that enables systematically addressing the role of chemical…
We consider the homogenization of a model of reactive flows through periodic porous media involving a single solute which can be absorbed and desorbed on the pore boundaries. This is a system of two convection-diffusion equations, one in…
We study a stochastic model of a copolymerization process that has been extensively investigated in the physics literature. The main questions of interest include: (i) what are the criteria for transience, null recurrence, and positive…
A model for the adsorption of a binary mixture on a one-dimensional infinite lattice with nearest neighbour cooperative effects is considered. The particles of the two species are both monomers but differ in the repulsive interaction…
Diffusion in a two-species 2D system has been simulated using a lattice approach. Rodlike particles were considered as linear $k$-mers of two mutually perpendicular orientations ($k_x$- and $k_y$-mers) on a square lattice. These $k_x$- and…
Conventional methods for modeling thermocatalytic systems are typically based on the Kohn-Sham density functional theory (KS-DFT), neglecting the inhomogeneous distributions of gas molecules in the reactive environment. However, industrial…
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…
A quantum master equation (QME) is derived for the many-body density matrix of an open current-carrying system weakly coupled to two metal leads. The dynamics and the steady-state properties of the system for arbitrary bias are studied…
Spatial interferometry, based on the measurement of total absorbed power, can be used to determine the state of coherence of the electromagnetic field to which any energy-absorbing structure is sensitive. The measured coherence tensor can…
We introduce Extended Density Matrix Embedding Theory (EDMET), a static quantum embedding theory explicitly self-consistent with respect to local two-body physics. This overcomes the biggest practical and conceptual limitation of more…
Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, "replica" ensemble of walkers, whose population evolves in…