A MATLAB program to calculate translational and rotational diffusion coefficients of a single particle

Abstract We developed a graphical user interface, MATLAB based program to calculate the translational diffusion coefficients in three dimensions for a single diffusing particle, suspended inside a fluid. When the particles are not spherical, in addition to their translational motion also a rotational freedom is considered for them and in addition to the previous translational diffusion coefficients a planar rotational diffusion coefficient can be calculated in this program. Time averaging and ensemble... Title of program: KOJA Catalogue Id: AEHK_v1_0 Nature of problem In many areas of physics, knowing diffusion coefficients is vital and gives useful information about the physical properties of diffusive particles and the environment. In many cases a diffusive particle is not a sphere and has rotation during its movements. In these cases information about a particle's trajectory both in lab and body frame would be useful. Also some statistical analysis is needed to obtain more information about a particle's motion. Versions of this program held in the CPC repository in Mendeley Data AEHK_v1_0; KOJA; 10.1016/j.cpc.2010.09.017 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)摘要 本研究开发了一款基于MATLAB的图形用户界面程序，用于计算悬浮于流体中的单个扩散粒子的三维平动扩散系数。当粒子为非球形时，程序除考量粒子的平动运动外，还纳入其转动自由度；相较于仅计算平动扩散系数的方案，本程序还可求解平面转动扩散系数。本程序支持时间平均与系综…… 程序名称：KOJA 目录编号：AEHK_v1_0 问题背景 在物理学诸多领域中，扩散系数的获取至关重要，可为扩散粒子及其所处环境的物理特性提供有效参考信息。多数实际场景中的扩散粒子并非球形，运动过程中伴随转动。此时，获取粒子在实验室坐标系与自身本体坐标系下的轨迹信息将极具实用价值，同时还需开展相关统计分析以进一步挖掘粒子运动的相关信息。 Mendeley Data中CPC数据库收录的本程序版本： AEHK_v1_0；KOJA；10.1016/j.cpc.2010.09.017 本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2018）