This paper outlines a framework for using molecular dynamics to simulate the compression of kaolinite saturated at alkaline pH (=8) in low (1 mM) concentration solution. The particles are modelled as flat (3D) ellipsoids and their interactions described by modified form Gay-Berne potential, calibrated against DLVO theory. LAMMPS software was used generate monodisperse slightly polydisperse samp...

Tensor cores, along with tensor processing units, represent a new form of hardware acceleration specifically designed for deep neural network calculations in artificial intelligence applications. cores provide extraordinary computational speed and energy efficiency but the caveat that they were contractions (matrix–matrix multiplications) using only low-precision floating-point operations. Desp...

The earliest molecular dynamics simulations relied on solving the Newtonian or equivalently Hamiltonian equations of motion for a system. While pedagogically very important as total energy is preserved in these simulations, they lack any relationship with real-life experiments, most tests are performed constant temperature environment that allows exchanges. So, within framework dynamics, evolut...