We study a classical fully frustrated honeycomb lattice Ising model using Markov-chain Monte Carlo methods and exact calculations. The Hamiltonian realizes a degenerate ground-state manifold of equal-energy states, where each hexagonal plaquette of the lattice has one and only one unsatisfied bond, with an extensive residual entropy that grows as the number of spins N. Traditional single-spin-flip Monte Carlo methods fail to sample all possible spin configurations in this ground state efficiently, due to their separation by large energy barriers. We develop a nonlocal "chain-flip" algorithm that solves this problem, and demonstrate its effectiveness on the Ising Hamiltonian with and without perturbative interactions. The two perturbations considered are a slightly weakened bond and an external magnetic field h. For some cases, the chain-flip move is necessary for the simulation to find an ordered ground state. In the case of the magnetic field, two magnetized ground states with nonextensive entropy are found, and two special values of h exist where the residual entropy again becomes extensive, scaling proportionally to N ln phi, where phi is the golden ratio.
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http://dx.doi.org/10.1103/PhysRevE.79.041127 | DOI Listing |
Sci Rep
January 2025
LCEA Laboratory, Faculty of Sciences, Mohammed Premier University, Oujda, Morocco.
In the current investigation, the efficiency inhibition of two newly synthesized bi-pyrazole derivatives, namely 2,3-bis[(bis((1 H-pyrazol-1-yl) methyl) amino)] pyridine (Tetra-Pz-Ortho) and 1,4-bis[(bis((1 H-pyrazol-1-yl) methyl) amino)] benzene (Tetra-Pz-Para) for corrosion of carbon steel (C&S) in 1 M HCl medium was evaluated. A Comparative study of inhibitor effect of Tetra-Pz-Ortho and Tetra-Pz-Para was conducted first using weight loss method and EIS (Electrochemical Impedance Spectroscopy) and PDP (Potentiodynamic Polarisation) techniques. Tetra-Pz-Ortho and Tetra-Pz-Para had a maximum inhibition efficacy of 97.
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January 2025
Departamento de Ciencia de los Materiales e Ingeniería Metalúrgica y Química Orgánica, IMEYMAT, Universidad de Cádiz, Campus Río San Pedro, 11510, Puerto Real, Cádiz, Spain.
Polymer blending is an interesting strategy to broaden the combination of properties available for a variety of applications. To understand the behaviour of the new materials obtained as well as the influence of the fabrication parameters used, methods to analyse the distribution of polymers in the blend with resolution below the micrometer are required. In this work, we demonstrate the capability of focused ion beam (FIB) tomography to provide 3D information of the polymer distribution in objects obtained by blending acrylonitrile-styrene-acrylate (ASA) with polycarbonate (PC) (50 wt%), fabricated by Fused Filament Fabrication (FFF) and by Injection Moulding (IM).
View Article and Find Full Text PDFPhys Eng Sci Med
January 2025
Department of Physics and Radiation Safety, Nepean Hospital, Penrith, New South Wales, Australia.
The radiation exposure to bystanders from nuclear medicine patients is a common concern raised in nuclear medicine departments. The GATE (Geant4 Application for Tomographic Emission) Monte Carlo radiation transport application was used to estimate the dose to a bystander. Two voxelised phantoms were utilised in a GATE Monte Carlo simulation as the radiation source and target.
View Article and Find Full Text PDFLangmuir
January 2025
School of Chemical Engineering, The University of Queensland, Brisbane, QLD 4072, Australia.
Ofloxacin, a commonly prescribed antibiotic, raises serious environmental concerns due to its persistence in aquatic systems. This study offers new insights into the environmental behavior of ofloxacin and its interactions with carbon-based adsorbents with the aim of enhancing our understanding of its removal mechanisms via adsorption processes. Using a comprehensive computational approach, we analyzed the speciation, pK values, and solubility of ofloxacin across various pH conditions, accounting for all four microspecies, including the often-overlooked neutral form.
View Article and Find Full Text PDFPhys Rev Lett
December 2024
Flatiron Institute, Center for Computational Quantum Physics, New York, New York 10010, USA.
The two-dimensional electron gas (2DEG) is a fundamental model, which is drawing increasing interest because of recent advances in experimental and theoretical studies of 2D materials. Current understanding of the ground state of the 2DEG relies on quantum Monte Carlo calculations, based on variational comparisons of different Ansätze for different phases. We use a single variational ansatz, a general backflow-type wave function using a message-passing neural quantum state architecture, for a unified description across the entire density range.
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