Molecular dynamics simulations have become indispensable for elucidating the microscopic details of water and its hydrogen bond network. These computational methods enable the characterisation of ...

The application of molecular dynamics simulations has considerably advanced our understanding of clay minerals and their interactions with water. By utilising computational techniques to track the ...

In molecular dynamics simulations of water systems, where water molecules are treated as rigid bodies, it is important to use a small time-step. This small time-step helps ensure that the average ...

Scientists have found a way to see ultrafast molecular interactions inside liquids using an extreme laser technique once ...