By defining a robust bias potential that is not expensive to construct, accelerated molecular dynamics accelerate the molecular dynamics simulation by many orders of magnitude.
Using accelerated molecular dynamics, we demonstrate that cooling kinetics during synthesis exercises significant control over the reaction pathways, and consequently, over nucleation and growth of carbon nanostructures.
In this paper, we present an introduction to accelerated molecular dynamics, a class of methods aimed at extending the timescale range of molecular dynamics, sometimes up to seconds or more.
This chapter focuses on the accelerated molecular dynamics approach, which belongs to this class of methods.
In particular, we discuss informed continuum approaches, the quasicontinuum method, the kinetic Monte Carlo technique and accelerated molecular dynamics simulation.
A class of accelerated molecular dynamics methods that modify the potential energy landscape akin to the umbrella sampling method has shown much promise.
We use accelerated molecular dynamics to probe the thermal desorption of n-alkanes from the Au(1 1 1) and C(0 0 0 1) surfaces.
Compared to previous atomistic models, e.g., transition state theory based accelerated molecular dynamics, DMD allows the use of larger time-step sizes, but has a higher computational complexity at each time-step due to the need to solve a nonlinear optimization problem at every time-step.
