Given nonstationary data from molecular dynamics simulations, a Markovian Langevin model is constructed that aims to reproduce the time evolution of the underlying process. While at equilibrium the free energy landscape is sampled, nonequilibrium processes can be associated with a biased energy landscape, which accounts for finite sampling effects and external driving. When the data-driven Langevin equation (dLE) approach [. . . , , 050602] is extended to the modeling of nonequilibrium processes, an efficient way to calculate multidimensional Langevin fields is outlined. The dLE is shown to correctly account for various nonequilibrium processes, including the enforced dissociation of sodium chloride in water, the pressure-jump induced nucleation of a liquid of hard spheres, and the conformational dynamics of a helical peptide sampled from nonstationary short trajectories.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jpcb.1c03828 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Adsorption and Bulk Assembly of Quaternized Hydroxyethylcellulose-Anionic Surfactant Complexes on Negatively Charged Substrates.
Polymers (Basel)
January 2025
Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, Ciudad Universitaria, Plaza de la Ciencias s/n, 28040 Madrid, Spain.
This study examines the adsorption and bulk assembly behaviour of quaternized hydroxyethylcellulose ethoxylate (QHECE)-sodium dodecyl sulphate (SDS) complexes on negatively charged substrates. Due to its quaternized structure, QHECE, which is used in several industries, including cosmetics, exhibits enhanced electrostatic interactions. The phase behaviour and adsorption mechanisms of QHECE-SDS complexes are investigated using model substrates that mimic the wettability and surface charge of damaged hair fibres.
View Article and Find Full Text PDFThermoelectric properties of a quantum dot attached to normal metal and topological superconductor.
Sci Rep
January 2025
Aix Marseille Univ, Université de Toulon, CNRS, CPT, Marseille, France.
The thermoelectric properties of hybrid systems based on a single-level quantum dot coupled to a normal-metal/half-metallic lead and attached to a topological superconductor wire are investigated. The topological superconductor wire is modeled by a spinless p-wave superconductor which hosts both a Majorana bound state at its extremity and above gap quasiparticle excitations. The main interest of our investigation is to study the interplay of sub-gap and single-particle tunneling processes and their contributions to the thermoelectric response of the considered system.
View Article and Find Full Text PDFIntellectual inflation: one way for scientific research to degenerate.
Stud Hist Philos Sci
January 2025
Munich Centre for the Philosophy of Science, Ludwig Maximilian University of Munich, Office R124, Ludwigstr. 31, D-80539, Munich, Germany. Electronic address:
This paper aims to analyze a specific way in which a scientific programme or area can, in Lakatosian terms, degenerate: namely, through a developmental process of intellectual inflation. Adopting a pluralist approach to the notion of scientific progress, we propose that the historical development of a particular scientific area can be analyzed as being intellectually inflationary during a bounded period of time if it has considerably increased its productive output (thus demonstrating productive progressive) while the overall semantic or epistemic value of those products have not improved in a significant fashion (thus lacking progress in a semantic or epistemic sense). Then, we apply this concept to thoroughly assess whether there have been some intellectually inflationary patterns in the development of (i) information-theoretical evolutionary biology in 1961-2023, and (ii) ensemblist non-equilibrium statistical mechanics in 1938-2023.
View Article and Find Full Text PDFMaximizing Free Energy Gain.
Entropy (Basel)
January 2025
Department of Physics, MIT, Cambridge, MA 02139, USA.
Maximizing the amount of work harvested from an environment is important for a wide variety of biological and technological processes, from energy-harvesting processes such as photosynthesis to energy storage systems such as fuels and batteries. Here, we consider the maximization of free energy-and by extension, the maximum extractable work-that can be gained by a classical or quantum system that undergoes driving by its environment. We consider how the free energy gain depends on the initial state of the system while also accounting for the cost of preparing the system.
View Article and Find Full Text PDFExtracting rates and activation free energies of martensitic transitions using nanomechanical force statistics: theory, models, and analysis.
Sci Rep
January 2025
Department of Metallurgical Engineering and Materials Science, Indian Institute of Technology Bombay, Mumbai, Maharashtra, 400076, India.
Nanomechanical responses (force-time profiles) of crystal lattices under deformation exhibit random critical jumps, reflecting the underlying structural transition processes. Despite extensive data collection, interpreting dynamic critical responses and their underlying mechanisms remains a significant challenge. This study explores a microscopic theoretical approach to analyse critical force fluctuations in martensitic transitions.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!