FOS:用于纳米粒子介质快速光谱计算的完全集成的开源程序

IF 7.2 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Computer Physics Communications Pub Date : 2024-10-09 DOI:10.1016/j.cpc.2024.109393
Daniel Carne, Joseph Peoples, Ziqi Guo, Dudong Feng, Zherui Han, Xiaojie Liu, Xiulin Ruan
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引用次数: 0

摘要

FOS 在希腊语中是光的意思,是一个用于纳米粒子介质快速光学光谱计算的开源程序。该程序将材料属性和系统描述作为输入,并输出光谱响应,包括反射率、吸收率和透射率。以前的开源代码通常只包含计算纳米颗粒介质光谱响应所需的一部分,如米氏理论或蒙特卡罗方法。FOS 的设计目的是提供一种方便的完全集成格式,以消除障碍,并通过编译 Python 代码、并行处理和预训练机器学习预测提供显著加速的实现。该程序可以加速纳米粒子或纳米复合介质(如辐射冷却涂料和太阳能加热液体)光学特性的优化和高通量设计,从而发现新材料和新设计。FOS 还能方便地对月球尘埃涂层、燃烧微粒和许多其他微粒系统进行建模。在本文中,我们将讨论 FOS 使用的方法、程序的特点,并提供四个案例研究。
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FOS: A fully integrated open-source program for Fast Optical Spectrum calculations of nanoparticle media
FOS, which means light in Greek, is an open-source program for Fast Optical Spectrum calculations of nanoparticle media. This program takes the material properties and a description of the system as input, and outputs the spectral response including the reflectance, absorptance, and transmittance. Previous open-source codes often include only one portion of what is needed to calculate the spectral response of a nanoparticulate medium, such as Mie theory or a Monte Carlo method. FOS is designed to provide a convenient fully integrated format to remove the barrier as well as providing a significantly accelerated implementation with compiled Python code, parallel processing, and pre-trained machine learning predictions. This program can accelerate optimization and high throughput design of optical properties of nanoparticle or nanocomposite media, such as radiative cooling paint and solar heating liquids, allowing for the discovery of new materials and designs. FOS also enables convenient modeling of lunar dust coatings, combustion particulates, and many other particulate systems. In this paper we discuss the methodology used in FOS, features of the program, and provide four case studies.
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来源期刊
Computer Physics Communications
Computer Physics Communications 物理-计算机:跨学科应用
CiteScore
12.10
自引率
3.20%
发文量
287
审稿时长
5.3 months
期刊介绍: The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper. Computer Programs in Physics (CPiP) These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged. Computational Physics Papers (CP) These are research papers in, but are not limited to, the following themes across computational physics and related disciplines. mathematical and numerical methods and algorithms; computational models including those associated with the design, control and analysis of experiments; and algebraic computation. Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.
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