Related papers: Robust Kirkwood-Buff inversion in complex mixtures…
Kirkwood-Buff (KB) integrals are notoriously difficult to converge from a canonical simulation because they require estimating the grand-canonical radial distribution. The same essential difficulty is encountered when attempting to estimate…
Kirkwood-Buff integrals (KBI) connect the microscopic structure and thermodynamic properties of liquid solutions. KBI are defined in the grand canonical ensemble and evaluated assuming the thermodynamic limit (TL). In order to reconcile…
Thermodynamics controls structure, function, stability and morphology of polymer blends. However, obtaining the precise information about their mixing thermodynamics is a challenging task, especially when dealing with complex…
Volume integrals over the radial pair-distribution function, so-called Kirkwood-Buff integrals (KBI) play a central role in the theory of solutions, by linking structural with thermodynamic information. The simplest example is the…
We present a statistical mechanical theory of multi-component fluids, where we consider the correlation functions of the number densities and the energy density in the grand canonical ensemble. In terms of their space integrals we express…
We compute partial structure factors, Kirkwood-Buff integrals (KBIs) and chemical potentials of model supercooled liquids with and without attractive interactions. We aim at investigating whether relatively small differences in the tail of…
Computation of the excess entropy from the second-order density expansion of the entropy holds strictly for infinite systems in the limit of small densities. For the reliable and efficient computation of excess entropy, it is important to…
The Kirkwood-Buff integrals for two-component mixtures in one-dimensional systems are calculated directly. The results are applied to square-well particles and found to agree with those obtained by the inversion of the Kirkwood-Buff theory…
Protein conformational stability and function depend on non-covalent interactions that are strongly influenced by the surrounding environment. To explore protein properties, amino acids are often utilized as model systems. In this study, we…
We provide a consistent statistical-mechanical treatment for describing the thermodynamics and the structure of fluids embedded in the hyperbolic plane. In particular, we derive a generalization of the virial equation relating the bulk…
Complex soft matter systems can be efficiently studied with the help of adaptive resolution simulation methods, concurrently employing two levels of resolution in different regions of the simulation domain. The non-matching properties of…
Determining the Fourier representation of various molecular interactions is important for constructing density-based field theories from a microscopic point of view, enabling a multiscale bridge between microscopic and mesoscopic…
The new mathematical framework based on the free energy of pure classical fluids presented in [R. D. Rohrmann, Physica A 347, 221 (2005)] is extended to multi-component systems to determine thermodynamic and structural properties of…
Equilibrium molecular dynamics simulations, in combination with the Green-Kubo (GK) method, have been extensively used to compute the thermal conductivity of liquids. However, the GK method relies on an ambiguous definition of the…
We present a reciprocal space technique for the calculation of the Coulomb integral in two dimensions in systems with reduced periodicity, i.e., finite systems, or systems that are periodic only in one dimension. The technique consists in…
We model the flow behaviour of dense melts of flexible and semiflexible ring polymers in the presence of walls using a hybrid multiscale approach. Specifically, we perform molecular dynamics simulations and apply the Irving-Kirkwood formula…
In the field of parallel imaging (PI), alongside image-domain regularization methods, substantial research has been dedicated to exploring $k$-space interpolation. However, the interpretability of these methods remains an unresolved issue.…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…
A multiscale theory of interacting continuum mechanics and thermodynamics of mixtures of fluids, electrodynamics, polarization and magnetization is proposed. The mechanical (reversible) part of the theory is constructed in a purely…
We compute the thermodynamic properties of the glass phase in a binary mixture of soft spheres. Our approach is a generalization to mixtures of the replica strategy, recently proposed by Mezard and Parisi, providing a first principle…