Advances in Photochemistry by James N. Pitts, etc.

By James N. Pitts, etc.

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2) to give rise to the desired volumetric fraction φV. 5. Expand particleÀparticle distances equally by the factor α. 5 Initial conditions for disk-like particles. 6. Perturb the particle positions by small distances using random numbers in order to destroy the regularity of the initial configuration; otherwise, all particleÀparticle interactions may be zero and therefore the particles may not move with time. 1 Spherical Particle Systems In the MD method, the motion of particles is described by pursuing their position and velocity over time, so these factors have to be specified as an initial condition.

As seen in Eq. 68), larger random displacements tend to arise at a higher system temperature, which makes sense given that solvent molecules move more actively in the higher temperature case. The random displacements can therefore be generated by sampling according to the normal distributions shown in Eq. 68). An example of generating random displacements is shown in Appendix A2. The main procedure for conducting the BD simulation based on Eqs. 61) is: 1. Specify the initial position of all particles.

13 Periodic boundary condition. The rounding-up function DNINT can yield a simple one-line expression as RXI5RXI2DNINT(RXI/LX)*LX Note that the position of particle i is denoted by (RXI, RYI). Similar procedures have to be conducted for the case of the y- and z-directions. When the interaction energy or force of particle i with other particles, for example, particle j, is calculated, an appropriate particle j has to be chosen as an object from real and virtual particles j. This may be done in such a way that the distance between particle i and particle j is minimal.

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