Nanoconfinement Science Gateway enables you to:

  • Simulate ions confined between biological and synthetic surfaces that are nanometers apart.
  • Experiment with various ionic and environmental attributes including ion valency and salt concentration.
  • Obtain information about the distribution and assembly of ions in nanoconfinement.
  • Run simulations on IU and XSEDE HPC computational resources.
  • Share your simulation results with your peers.

A snapshot showing induced density map produced during a CPMD simulation (center) on one of the interfaces as a result of the instantaneous configuration of ions confined between the two interfaces (left). The induced charges in CPMD match with the exact values (right) signalling the success of the on-the-fly simulation.

Molecular Dynamics (MD)

Standard MD techniques provide an accurate estimate for the ionic distribution in a system with no dielectric mismatch across surfaces (interfaces). The competition between electrostatic and entropic interactions determines the ionic structure in nanoscale confinement.

Car-Parrinello Molecular Dynamics (CPMD)

Advanced methods are needed to simulate ions near interfaces exhibiting dielectric mismatch. Taking cues from nature, we developed CPMD, a simulation method that enables on-the-fly movement of ions in tandem with the update of the polarized charges induced on the interfaces.

The simulation results include information that characterize the equilibrium structure of ions in confinement including thermodynamic data and ionic distributions. A sample result produced by the gateway is shown: distributions of ions associated with monovalent (1:1), divalent (2:1), and trivalent (3:1) salt confined between planar interfaces that are 3 nanometers apart.

Contact Information:

The Nanoconfinement Science Gateway is operated by Suresh Marru and Vikram Jadhao.

Lab Website

Email: smarru at, vjadhao at

The Gateway is based on Apache Airavata developed and supported by the IU Science Gateways Research Center.