☆ 4.7 Article

Nanoporous gold formation by dealloying: A Metropolis Monte Carlo study

COMPUTER PHYSICS COMMUNICATIONS (2013)

期刊

COMPUTER PHYSICS COMMUNICATIONS

卷 184, 期 6, 页码 1562-1569

出版社

ELSEVIER

DOI: 10.1016/j.cpc.2013.02.004

关键词

Monte Carlo simulation; Nanoporous materials; Catalysts; Sensors; Actuators

类别

Computer Science, Interdisciplinary Applications Physics, Mathematical

资金

Netherlands Organization for Scientific Research (NWO-The Hague) [017.005.026]
Zernike Institute for Advanced Materials

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摘要

A Metropolis Monte Carlo study of the dealloying mechanism leading to the formation of nanoporous gold is presented. A simple lattice-gas model for gold, silver and acid particles, vacancies and products of chemical reactions is adopted. The influence of temperature, concentration and lattice defects on the dealloying process is investigated and the morphological properties are characterized in terms of the Euler characteristic, volume, surface area and the specific surface area. It is shown that a minimal three-parameter model suffices to yield nanoporous gold structures which have morphological properties akin to those found in the experiment. The salient features of the structures found by simulation are that the ligament size of the dealloyed material is of the order of 2-3 nm, the structure is disordered, percolating and entirely connected. (C) 2013 Elsevier B.V. All rights reserved.

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Article Optics

Quantum annealing for hard 2-satisfiability problems: Distribution and scaling of minimum energy gap and success probability

Vrinda Mehta, Fengping Jin, Hans De Raedt, Kristel Michielsen

Summary: Quantum annealing algorithm has been regarded as a promising approach for solving optimization problems. By analyzing 2-SAT problems and introducing trigger Hamiltonians, it is found that the scaling constant of runtime can be significantly reduced, resulting in improved success probability. Moreover, certain choices of trigger Hamiltonians and annealing times can lead to better scaling compared to simulated annealing.

PHYSICAL REVIEW A (2022)

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Article Chemistry, Physical

Metachronal patterns by magnetically-programmable artificial cilia surfaces for low Reynolds number fluid transport and mixing

Rongjing Zhang, Jaap den Toonder, Patrick R. Onck

Summary: In this study, we investigate the metachronal beating of nonidentical, magnetically-programmed artificial cilia and study their application in microfluidic devices for fluid transport and mixing. Our results show that different metachronal driving patterns lead to different flow characteristics, and left-beating and right-beating metachrony can significantly enhance the mixing rate.

SOFT MATTER (2022)

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Article Optics

Quantum annealing with trigger Hamiltonians: Application to 2-satisfiability and nonstoquastic problems

Vrinda Mehta, Fengping Jin, Hans De Raedt, Kristel Michielsen

Summary: This study focuses on the performance of quantum annealing for two sets of problems, investigating different types of Hamiltonians and nonadiabatic mechanisms to enhance its efficiency.

PHYSICAL REVIEW A (2021)

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Article Computer Science, Interdisciplinary Applications

Modeling and meshing for tokamak edge plasma simulations

Usman Riaz, E. Seegyoung Seol, Robert Hager, Mark S. Shephard

Summary: The accurate representation and effective discretization of a problem domain into a mesh are crucial for achieving high-quality simulation results and computational efficiency. This work presents recent developments in extending an automated tokamak modeling and meshing infrastructure to better support the near flux field following meshing requirements of the XGC Gyro-kinetic Code.

COMPUTER PHYSICS COMMUNICATIONS (2024)

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Article Computer Science, Interdisciplinary Applications

Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW

Zhenglu Li, Gabriel Antonius, Yang-Hao Chan, Steven G. Louie

Summary: This article presents a workflow for practical calculations of electron-phonon coupling and includes the effect of many-electron correlations using GW perturbation theory. The workflow combines different software packages to enable accurate calculations at the level of quasiparticle band structures.

COMPUTER PHYSICS COMMUNICATIONS (2024)

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Article Computer Science, Interdisciplinary Applications

MASAP: A package for atomic scattering amplitude in solids

Akihiro Koide, Sara Rabouli, Pierre Le Meur, Sylvain Tricot, Philippe Schieffer, Didier Sebilleau, Calogero R. Natoli

Summary: We present the MsSpec Atomic Scattering Amplitude Package (MASAP), which includes a computation program and a graphical interface for generating atomic scattering amplitude (ASA). The study investigates the applicability of plane wave (PW) and curved spherical wave (SW) scattering in describing electron propagation. The results show that the imaginary part of the optical potential enhances the elastic scattering in the forward direction but causes damping effects in other directions.

COMPUTER PHYSICS COMMUNICATIONS (2024)

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Article Computer Science, Interdisciplinary Applications

A Bi-directional method for evaluating integrals involving higher transcendental functions. HyperRAF: A Julia package for new hyper-radial functions

A. Bagci, Gustavo A. Aucar

Summary: The electron repulsion integrals over Slater-type orbitals with non-integer principal quantum numbers are investigated in this study. These integrals are important in calculations of many-electron systems. New relationships free from hyper-geometric functions are derived to simplify the calculations. With the use of auxiliary functions and straightforward recurrence relationships, these integrals can be efficiently computed, providing initial conditions for the evaluation of expectation values and potentials.

COMPUTER PHYSICS COMMUNICATIONS (2024)

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Article Computer Science, Interdisciplinary Applications

First-principles calculations of specular reflection of high-energy electrons during the two-dimensional crystal growth

Andrzej Daniluk

Summary: RHEED_DIFF_2D is an open-source software for qualitative numerical simulations of RHEED oscillation intensity changes with layer deposition, used for interpreting heteroepitaxial structures under different scattering crystal potential models.

COMPUTER PHYSICS COMMUNICATIONS (2024)

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Article Computer Science, Interdisciplinary Applications

An incremental singular value decomposition approach for large-scale spatially parallel & distributed but temporally serial data - applied to technical flows ☆

Niklas Kuehl, Hendrik Fischer, Michael Hinze, Thomas Rung

Summary: The article presents a strategy and algorithm for simulation-accompanying, incremental Singular Value Decomposition (SVD) for time-evolving, spatially parallel discrete data sets. The proposed method improves computational efficiency by introducing a bunch matrix, resulting in higher accuracy and practical applicability.

COMPUTER PHYSICS COMMUNICATIONS (2024)

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Article Computer Science, Interdisciplinary Applications

TRAVOLTA: GPU acceleration and algorithmic improvements for constructing quantum optimal control fields in photo-excited systems

Jose M. Rodriguez-Borbon, Xian Wang, Adrian P. Dieguez, Khaled Z. Ibrahim, Bryan M. Wong

Summary: This paper presents an open-source software package called TRAVOLTA for massively parallelized quantum optimal control calculations on GPUs. The TRAVOLTA package is an improvement on the previous NIC-CAGE algorithm and incorporates algorithmic improvements for faster convergence. Three different variants of GPU parallelization are examined to evaluate their performance in constructing optimal control fields in various quantum systems. The benchmarks show that the GPU-enhanced TRAVOLTA code produces the same results as previous CPU-based algorithms but with a speedup of more than ten times. The GPU enhancements and algorithmic improvements allow large quantum optimal control calculations to be efficiently executed on modern multi-core computational hardware.

COMPUTER PHYSICS COMMUNICATIONS (2024)

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Article Computer Science, Interdisciplinary Applications

MCNOX: A code for computing and interpreting ultrafast nonlinear X-ray spectra of molecules at the multiconfigurational level

Weijie Hua

Summary: This work introduces a program called MCNOX for computing and analyzing ultrafast nonlinear X-ray spectra. It is designed for cutting-edge applications in photochemistry/photophysics enabled by X-ray free-electron lasers and high harmonic generation light sources. The program can calculate steady-state X-ray absorption spectroscopy and three types of ultrafast nonlinear X-ray spectra, and it is capable of identifying major electronic transitions and providing physical and chemical insights from complex signals.

COMPUTER PHYSICS COMMUNICATIONS (2024)

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Article Computer Science, Interdisciplinary Applications

PLQ-sim: A computational tool for simulating photoluminescence quenching dynamics in organic donor/acceptor blends

Leandro Benatto, Omar Mesquita, Lucimara S. Roman, Rodrigo B. Capaz, Graziani Candiotto, Marlus Koehler

Summary: Photoluminescence Quenching Simulator (PLQ-Sim) is a user-friendly software for studying the dynamics of photoexcited states at the interface between organic semiconductors. It provides important information on organic photovoltaic and photothermal devices and calculates transfer rates and quenching efficiency.

COMPUTER PHYSICS COMMUNICATIONS (2024)

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Article Computer Science, Interdisciplinary Applications

A method of calculating bandstructure in real-space with application to all-electron and full potential

Dongming Li, James Kestyn, Eric Polizzi

Summary: This study introduces a practical and efficient approach to calculate the all-electron full potential band structure in real space using a finite element basis. Instead of the k-space method, this method solves the Kohn-Sham equation self-consistently within a larger finite system enclosing the unit-cell. Non-self-consistent calculations are then performed in the Brillouin zone to obtain the band structure results, which are found to be in excellent agreement with the pseudopotential k-space method. Furthermore, the study successfully observes the band bending of core electrons.

COMPUTER PHYSICS COMMUNICATIONS (2024)

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Article Computer Science, Interdisciplinary Applications

EUTERPE: A global gyrokinetic code for stellarator geometry

R. Kleiber, M. Borchardt, R. Hatzky, A. Koenies, H. Leyh, A. Mishchenko, J. Riemann, C. Slaby, J. M. Garcia-Regana, E. Sanchez, M. Cole

Summary: This paper describes the current state of the EUTERPE code, focusing on the implemented models and their numerical implementation. The code is capable of solving the multi-species electromagnetic gyrokinetic equations in a three-dimensional domain. It utilizes noise reduction techniques and grid resolution transformation for efficient computation. Additionally, various hybrid models are implemented for comparison and the study of plasma-particle interactions. The code is parallelized for high scalability on multiple CPUs.

COMPUTER PHYSICS COMMUNICATIONS (2024)

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Article Computer Science, Interdisciplinary Applications

SMIwiz: An integrated toolbox for multidimensional seismic modelling and imaging

Pengliang Yang

Summary: This paper presents an open source software called SMIwiz, which combines seismic modelling, reverse time migration, and full waveform inversion into a unified computer implementation. SMIwiz supports both 2D and 3D simulations and provides various computational recipes for efficient calculation. Its independent processing and batchwise job scheduling ensure scalability, and its viability is demonstrated through applications on benchmark models.

COMPUTER PHYSICS COMMUNICATIONS (2024)

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Article Computer Science, Interdisciplinary Applications

Generating and grading 34 optimised norm-conserving Vanderbilt pseudopotentials for actinides and super-heavy elements in the PseudoDojo

Christian Tantardini, Miroslav Ilias, Matteo Giantomassi, Alexander G. Kvashnin, Valeria Pershina, Xavier Gonze

Summary: Material discovery has been an active research field, and this study focuses on developing pseudopotentials for actinides and super-heavy elements. These pseudopotentials are crucial for accurate first-principles calculations and simulations.

COMPUTER PHYSICS COMMUNICATIONS (2024)

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Article Computer Science, Interdisciplinary Applications

Generalisation of splitting methods based on modified potentials to nonlinear evolution equations of parabolic and Schrödinger type

S. Blanes, F. Casas, C. Gonzalez, M. Thalhammer

Summary: This paper explores the extension of modified potential operator splitting methods to specific classes of nonlinear evolution equations. Numerical experiments confirm the advantages of the proposed fourth-order modified operator splitting method over traditional splitting methods in dealing with Gross-Pitaevskii systems.

COMPUTER PHYSICS COMMUNICATIONS (2024)

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Article Computer Science, Interdisciplinary Applications

Pole-fitting for complex functions: Enhancing standard techniques by artificial-neural-network classifiers and regressors *

Siegfried Kaidisch, Thomas U. Hilger, Andreas Krassnigg, Wolfgang Lucha

Summary: Motivated by a use case in theoretical hadron physics, this paper revisits an application of a pole-sum fit to dressing functions of a confined quark propagator. Specifically, it investigates approaches to determine the number and positions of singularities closest to the origin for a function known numerically on a specific grid on the positive real axis. Comparing the efficiency of standard techniques to a pure artificial-neural-network approach and a combination of both, it finds that the combined approach is more efficient. This approach can be applied to similar situations where the positions of poles need to be estimated quickly and reliably from real-axis information alone.

COMPUTER PHYSICS COMMUNICATIONS (2024)

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