A self-consistent theory of collective and tracer diffusion in colloidal mixtures is presented. This theory is based on exact results for the partial intermediate scattering functions derived within the framework of the generalized Langevin equation formalism, plus a number of conceptually simple and sensible approximations. The first of these consists of a Vineyard-like approximation between collective and tracer diffusion, which writes the collective dynamics in terms of the memory function related to tracer diffusion. The second consists of interpolating this only unknown memory function between its two exact limits at small and large wave vectors; for this, a phenomenologically determined, but not arbitrary, interpolating function is introduced: a Lorentzian with its inflection point located at the first minimum of the partial static structure factor. The small wave-vector exact limit involves a time-dependent friction function, for which we take a general approximate result, previously derived within the generalized Langevin equation formalism. This general result expresses the time-dependent friction function in terms of the partial intermediate scattering functions, thus closing the system of equations into a fully self-consistent scheme. This extends to mixtures a recently proposed self-consistent theory developed for monodisperse suspensions [Yeomans-Reyna and Medina-Noyola, Phys. Rev. E 64, 066114 (2001)]. As an illustration of its quantitative accuracy, its application to a simple model of a binary dispersion in the absence of hydrodynamic interactions is reported.
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Polymers (Basel)
January 2025
Department of Chemistry and Pharmacy, Interdisciplinary Center for Molecular Materials, Friedrich-Alexander Universität Erlangen-Nürnberg, Egerlandstr. 3, 91058 Erlangen, Germany.
pH-responsive polyamidoamine (PAMAM) dendrimers are used as well-defined building blocks to design light-switchable nano-assemblies in solution. The complex interplay between the photoresponsive di-anionic azo dye Acid Yellow 38 (AY38) and the cationic PAMAM dendrimers of different generations is presented in this study. Electrostatic self-assembly involving secondary dipole-dipole interactions provides well-defined assemblies within a broad size range (10 nm-1 μm) with various shapes.
View Article and Find Full Text PDFACS Nano
January 2025
School of Electrical Engineering, Korea University, Seoul 02841, Republic of Korea.
Organic photodiodes (OPDs) are a significant focus for the next-generation of light-detection technologies. However, organic semiconductors in OPDs still face key challenges, such as low carrier mobilities and limited efficiency in generating photon-induced signals, which affect the detectable resolution and dynamic range. In this study, the characterization of the interaction between organic polymeric bulk heterojunctions and two-dimensional (2D) transition metal dichalcogenides (MoS) reveals an enhancement in photocurrent due to improved photogeneration dynamics (e.
View Article and Find Full Text PDFGround Water
January 2025
School of Earth Sciences, University of Western Australia, Perth, Australia.
In simulations of groundwater flow through dipping aquifers, layers of model cells are often "deformed" to follow the top and bottom elevations of the aquifers. When this approach is used in MODFLOW, adjacent cells within the same model layer are vertically offset from one another, and the standard conductance-based (two-point) formulation for flow between cells does not rigorously account for these offsets. The XT3D multi-point flow formulation in MODFLOW 6 is designed to account for geometric irregularities in the grid, including vertical offsets, and to provide accurate results for both isotropic and anisotropic groundwater flow.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Univ. Bordeaux, CNRS, Bordeaux INP, ISM, UMR5255, F-33400 Talence, France.
Molecular dynamics simulations are performed to investigate the influence of isotope substitutions on the Eley-Rideal recombination dynamics of hydrogen isotopes from the (100) and (110) surfaces of tungsten. Dissipation of electrons and phonons is taken into account by, respectively, the local density friction approximation and the general Langevin oscillator, effective models which have been intensively used in recent years. As the coupling to surface phonons and electrons might be altered by the mass combination, the main objective of the paper is to assess the role of dissipation to the surface in the course of abstraction.
View Article and Find Full Text PDFJ Chem Phys
January 2025
CAS Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190, China.
While most thermostats in molecular dynamics are designed for equilibrium systems, their extension to non-equilibrium simulations has little theoretical justification. In the literature, an artifact referred to as "lane formation" was discovered; however, its cause remained unclear and was simply attributed to a constraint on velocity fluctuations or non-ergodicity in thermostats. In addition, global deterministic thermostatted dynamics was found to exhibit unceasing phase-space compression in steady states, incompatible with their expected stationary distributions and Gibbs entropy, which was mistakenly perceived as inescapable.
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