Phase Transitions

Of nanoconfined fluid-solid

Phase transitions of nanoconfined fluids play a critical role in various operations such as nanotribology, catalysis, adhesion and selectivity-driven adsorption. Hence, understanding the physics of confined fluids is of immense importance.

Though experimental techniques have improved drastically over the last couple of decades, it can still be difficult to explain phenomena seen in geometrical confinements at the nanoscale. Molecular modeling and simulation, with increasing computing power and resources, further aided by the development of smart computational algorithms, has been extremely useful to overcome these issues; the clarification of ambiguity observed in experiment, the provision of precise explanation, and the discovery of novel phenomena at the nanoscale are just a few of the benefits of the simulation approach. In this context, we are interested in the development of novel molecular simulation methods to predict the phase diagram of confined fluids, and understand the transport phenomena of fluids in such geometry. Particularly, we are interested in capillary condensation analysisd solid-liquid phase transition, and rheological properties of fluids under nanoconfinement.


  • Das CK and Singh JK, Effect of confinement on the solid-liquid coexistence of Lennard-Jones Fluid J. Chem. Phys. 139, 174706(2013)
  • Das CK and Singh JK, On the melting transition of Lennard-Jones solids in slit poresThereotical Chemistry Accounts 132,1351,(2013)
  • Srivastava R,Singh JK and Cummings PT, Effect of Electric Field on Water Confined in Graphite and Mica Pores J. Phys. Chem. C 116,17594 (2012)
  • Cummings PT, Docherty H, Iacovella, CR and Singh JK, Phase Transitions in nanoconfined fluid: The evidence from simulation and theory (PERSPECTIVE ARTICLE) AICHE J.56 (4),(2010)
  • Huang HC, Chen WW, Singh JK and Kwak SK, Direct Determination of Fluid-Solid Coexistence of Square-Well Fluids Confined in Narrow Cylindrical Hard Pores J. Chem. Phys. 132, 224504 (2010)
  • Singh SK, Singh JK, Kwak SK and Deo G, Phase transition and crossover behavior of colloidal fluids under confinement Chem. Phys. Lett. 494, 182 (2010)
  • Srivastava R, Docherty H, Singh JK and Cummings PT, Phase transitions of water in graphite and mica pores, J. Phys. Chem. C. 115, 12448 (2011)
  • Singh JK and Kwak SK, Surface tension and vapor liquid phase coexistence of confined square-well fluid, J. Chem. Phys., 126, 024702 (2007)