Selected Publications
- A hard-sphere fuid at a planar hard wall: simulations and density-functional theory”, R.L. Davidchack, B.B. Laird and R. Roth, J. Cond. Matter Phys., 19 23001:1-10 (2016).
- Molecular simulation of ethylene-expanded methanol: Phase behavior, structure, and transport properties”, J. Kern, T.J. Flynn, Z. Wang, W.H. Thompson and B.B. Laird, Fluid Phase Equil. 411, 81-87 (2016)
- Calculation of the interfacial free energy of a binary hard-sphere fluid at a planar hard wall”, J.L. Kern and B.B. Laird, J. Chem. Phys. 140, 024734:1-6 (2014).
- Evaluation of Constant Potential Method in Simulating Electric Double-Layer Capacitors”, Z. Wang, Y. Yang, D. Olmstead, M. Asta and B.B. Laird, J. Chem. Phys., 141, 184102: 1-6 (2014).
- Solid-liquid interfacial premelting”, Y. Yang, M.D. Asta and B.B. Laird, Phys. Rev. Lett., 110, 096102:1-5 (2013)
FRIAS Project
Simulation and Theory of Chemically Heterogeneous Solid-Liquid Interfaces
Solid-liquid interfaces (SLIs) between compositionally dissimilar materials are common in nature and their understanding is crucial to the study of a number of technologically important processes and phenomena – including soldering and brazing, wetting, casting, nanoparticle solvation, heterogeneous nucleation and tribology. Because such chemically heterogeneous interfaces are sandwiched between two condensed phases, experimental study is difficult and atomistic computer simulations have, in recent years, become increasingly more useful in elucidating their phenomenology and thermodynamics.
The overall goal of this proposed research is to understand, on a fundamental molecular level, how the thermodynamic and structural properties of chemically heterogeneous SLIs are shaped by atomic/molecular interactions and interfacial geometry. Using a concerted program of method development, molecular-dynamics simulations and applied statistical mechanics, we will perform a systematic study of the thermodynamics and structure of chemically heterogeneous SLIs, focusing on three classes of systems:
Fluids at curved surfaces: We will examine how interfacial thermodynamics is influenced by surface curvature. Of particular interest is a study of the limits of validity of so-called Morphometric Thermodynamics – a theory of interfacial thermodynamics with roots in fundamental theorems of integral geometry. This work will be done in collaboration with Prof. Roland Roth (Tübingen, Physics) and Prof. Ruslan Davidchack (Leicester, UK, Mathematics)
Chemically heterogeneous metal/metal SLIs: Our focus here will be the Al(s)/Ga(l) solid-liquid interface, which is of significant interest as a model system for the study of liquid-metal embrittlement.
Metal/metal-oxide SLIs: Here we will study in detail the structure, dynamics and thermodynamics of the alumina(s)/Al(l) interface – a system for which there is substantial experimental data with which to compare.