Multi-particle collision dynamics

Multi-particle collision dynamics (MPC), also known as stochastic rotation dynamics (SRD), is a particle-based mesoscale simulation technique for complex fluids . Coupling of embedded particles to the coarse-grained solvent is achieved through molecular dynamics .

Method of simulation

The solvent is modelled as a set of Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle N} point particles of mass Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle m} with continuous coordinates Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \vec{r}_{i}} and velocities Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \vec{v}_{i}} . The simulation consists of streaming and collision steps.

During the streaming step, the coordinates of the particles are updated according to

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \vec{r}_{i}(t+\delta t_{\mathrm{MPC}}) = \vec{r}_{i}(t) + \vec{v}_{i}(t) \delta t_{\mathrm{MPC}}}

where Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \delta t_{\mathrm{MPC}}} is a chosen simulation time step which is typically much larger than a molecular dynamics time step.

After the streaming step, interactions between the solvent particles are modelled in the collision step. The particles are sorted into collision cells with a lateral size Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle a} . Particle velocities within each cell are updated according to the collision rule

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \vec{v}_{i} \rightarrow \vec{v}_{\mathrm{CMS}} + \hat{\mathbf{R}} ( \vec{v}_{i} - \vec{v}_{\mathrm{CMS}} )}

where Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \vec{v}_{\mathrm{CMS}}} is the centre of mass velocity of the particles in the collision cell and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \hat{\mathbf{R}}} is a rotation matrix. In two dimensions, Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \hat{\mathbf{R}}} performs a rotation by an angle $+\alpha$ or Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle -\alpha} with probability Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 1/2} . In three dimensions, the rotation is performed by an angle Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \alpha} around a random rotation axis. The same rotation is applied for all particles within a given collision cell, but the direction (axis) of rotation is statistically independent both between all cells and for a given cell in time.

If the structure of the collision grid defined by the positions of the collision cells is fixed, Galilean invariance is violated. If is restored with the introduction of a random shift of the collision grid .