Molecular dynamics simulations offer a detailed atomic-scale perspective of liquid interfaces, enabling researchers to probe structural and dynamical properties that govern the boundary between ...

The exascale- class Frontier supercomputer set a new standard for calculating the number of atoms in a molecular dynamics simulation 1,000 times greater in size and speed than previous simulations of ...

Molecular dynamics simulations have become an indispensable tool in deciphering the intricate interplay between alcohol and water at the molecular level. These simulations reveal the diverse ...

Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...

For years, scientists in the field of molecular dynamics have been squeezed in their research. Traditional simulations that they have been using to track how atoms and molecules move through a system ...

Sandia National Laboratories announced today a new speed record in molecular dynamics simulation. A collaborative research team ran simulations using the Cerebras Wafer Scale Engine (WSE) processor ...

Researchers have made a meaningful advance in the simulation of molecular electron transfer -- a fundamental process underpinning countless physical, chemical and biological processes. The study ...

A single atom has performed the first full quantum simulations of how certain molecules react to light. The researchers who carried out the feat say that their minimalistic approach could dramatically ...

When you step onto an icy sidewalk or push off on skis, the surface can seem to vanish beneath you. For more than a century, scientists have debated why ice stays slippery, even well below freezing.