Molybdenum disulfide and water interaction parameters
Abstract
Understanding the interaction between water and molybdenum disulfide (MoS2) is of crucial importance to investigate the physics of various applications involving MoS2 and water interfaces. An accurate force field is required to describe water and MoS2 interactions. In this work, water–MoS2 force field parameters are derived using the high-accuracy random phase approximation (RPA) method and validated by comparing to experiments. The parameters obtained from the RPA method result in water–MoS2 interface properties (solid-liquid work of adhesion) in good comparison to the experimental measurements. An accurate description of MoS2-water interaction will facilitate the study of MoS2 in applications such as DNA sequencing, sea water desalination, and power generation.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Sep 12, 2017
- Source ID
- 10.1063/1.5001264
Entities
People
- Mohammad Heiranian
- Narayana R Aluru
- Yanbin Wu
Organizations
- Air Force Office of Scientific Research
- National Science Foundation
- University of Illinois Urbana–Champaign