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You are here: FRIAS Fellows Fellows 2021/22 Prof. Dr. Brian B. Laird

Prof. Dr. Brian B. Laird

University of Kansas
Theoretical/Computational Chemistry
External Senior Fellow
July 2016 - January 2017


A native of Southeast Texas, Brian B. Laird is a Professor of Chemistry at the University of Kansas and currently serves as Department Chair. He received Bachelor of Science degrees in Chemistry and Mathematics from the University of Texas, Austin, in 1982 and a Ph.D. in Theoretical Chemistry from the University of California, Berkeley, in 1987. Prior to his current position, he held postdoctoral and lecturer appointments at Columbia University, Forschungszentrum Jülich (NATO Fellowship) (Germany), University of Utah, University of Sydney (Australia) and the University of Wisconsin. He has been in his current position at the University of Kansas since 1994, punctuated with brief periods as a Visiting Scientist at the University of Mainz (Germany), the University of Leicester (UK) and the University of California, Davis. He is the recipient of a CAREER award from the National Science Foundation.  His research interests involve the application of statistical mechanics and molecular simulation to the determination of materials properties. Specific areas of research include (a)  investigations into the structure, dynamics, and thermodynamics of the interfaces between condensed phase materials (crystals, liquids, amorphous materials), (b) prediction of solid-liquid, liquid-vapor coexistence properties in systems under nanoscale confinement, (c) and the development of advanced algorithms for molecular dynamics simulation.

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 Research 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:

  1.  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.
  2.  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.
  3.  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)