FracMAP: A user-interactive package for performing simulation and orientation-specific morphology analysis of fractal-like solid nano-agglomerates

Abstract

Computer simulation techniques have found extensive use in establishing empirical relationships between three-dimensional (3d) and two-dimensional (2d) projected properties of particles produced by the process of growth through the agglomeration of smaller particles (monomers). In this paper, we describe a package, FracMAP, that has been written to simulate 3d quasi-fractal agglomerates and create their 2d pixelated projection images by restricting them to stable orientations as commonly encountered for quasi-fractal agglomerates collected on filter media for electron microscopy. Resulting 2d images are analyzed for their projected morphological properties. Program summary Program title: FracMAP Catalogue identifier: AEDD_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEDD_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 4722 No. of bytes in distributed program, including test data, etc.: 27 229 Distribution format: tar.gz Programming language: C++ Computer: PC Operating system: Windows, Linux RAM: 2.0 Megabytes Classification: 7.7 Nature of problem: Solving for a suitable fractal agglomerate construction under constraints of typical morphological parameters. Solution method: Monte Carlo approximation. Restrictions: Problem complexity is not representative of run-time, since Monte Carlo iterations are of a constant complexity. Additional comments: The distribution file contains two versions of the FracMAP code, one for Windows and one for Linux. Running time: 1 hour for a fractal agglomerate of size 25 on a single processor.