Ray Yang, Junchi Chen, Douglas Thibodeaux, Robert B Wexler
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引用次数: 0
摘要
我们介绍FreeBird。jl，一个可扩展的基于julia的平台，用于通用界面相平衡的计算研究。该软件包支持一系列系统配置，从原子固体表面到粗粒度晶格气体模型，使用经典原子间势或晶格哈密顿量评估能量。原子和晶格系统都可以容纳单组分或多组分混合，具有灵活定义的表面和晶格几何形状。实现的采样算法包括嵌套采样、Wang-Landau采样、Metropolis Monte Carlo采样，以及对于可处理的晶格系统的精确枚举。利用Julia的类型层次结构和多重分派，FreeBird。Jl提供了一个模块化接口，允许系统定义、能量评估器和采样方案的无缝集成。专为灵活性，可扩展性和性能，FreeBird。Jl为探索界面现象的热力学提供了一个通用的框架。
FreeBird.jl: An Extensible Toolbox for Simulating Interfacial Phase Equilibria.
We present FreeBird.jl, an extensible Julia-based platform for computational studies of phase equilibria at generic interfaces. The package supports a range of system configurations, from atomistic solid surfaces to coarse-grained lattice-gas models, with energies evaluated using classical interatomic potentials or lattice Hamiltonians. Both atomistic and lattice systems accommodate single- or multicomponent mixtures with flexibly definable surface and lattice geometries. Implemented sampling algorithms include nested sampling, Wang-Landau sampling, Metropolis Monte Carlo, and, for tractable lattice systems, exact enumeration. Leveraging Julia's type hierarchies and multiple dispatch, FreeBird.jl provides a modular interface that allows seamless integration of system definitions, energy evaluators, and sampling schemes. Designed for flexibility, extensibility, and performance, FreeBird.jl offers a versatile framework for exploring the thermodynamics of interfacial phenomena.
期刊介绍：
The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.
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