Suresh_Marru_Gateways_2017_Nanoconfinement.pdf (364.23 kB)

Development of the Nanoconfinement Science Gateway

Download (364.23 kB)
journal contribution
posted on 2017-10-10, 03:58 authored by Suresh MarruSuresh Marru, Vikram JadhaoVikram Jadhao
The nanoconfinement science gateway empowers
users to simulate ions confined between material surfaces that are nanometers apart, and extract the associated ionic structure. The gateway facilitates investigations for a wide array of ionic and environmental parameters using standard molecular dynamics (MD) method for unpolarizable surfaces and an advanced MD technique for polarizable surfaces (dielectric interfaces). In this paper, we discuss the goals of the nanoconfinement science gateway and elucidate the plans for building it. We also discuss details of the current implementation, and provide a timeline for the future tasks.