Department Personnel
Merrell R. Fenske Professor Kristen Fichthorn | Selected Publications
2012
- W. Al-Saidi, H. Feng, and K. A. Fichthorn, "Adsorption of polyvinylpyrrolidone on Ag surfaces: Insight into a structure-directing agent", Nano Letters 12, 997 (2012).
- Y. Zhou and K. A. Fichthorn, "Microscopic view of nucleation in the anatase-to-rutile transition", J. Phys. Chem. C 116, 8314 (2012).
- H. Feng, K. E. Becker, J. Zhou, and K. A. Fichthorn, "Molecular thin films on solid surfaces: Mechanisms of melting", Langmuir 28, 7382 (2012).
- Y. Lin and K. A. Fichthorn, "An accelerated molecular dynamics study of the GaAs(001) beta 2(2x4)/c(2x8) surface", Phys. Rev. B 86, 165303 (2012).
- A. Shahraz, A. Borhan, and K. A. Fichthorn, "A theory for the morphological dependence of wetting on a physically-patterned solid surface", Langmuir 28, 14227 (2012).
2011
- Y. Tiwary and K. A. Fichthorn, "A first-principles study of oxygen adsorption and interaction with Al adatoms on Al(110)", Surface Science 605, 1388 (2011).
- K. A. Fichthorn, Y. Tiwary, T. Hammerschmidt, P. Kratzer, and M. Scheffler, "An analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties", Phys. Rev. B 83, 195328 (2011).
- R. Sathiyanarayanan, M. Ali-Mohammadi, Y. Zhou, and K. Fichthorn, "The role of solvent in the shape-controlled synthesis of anisotropic colloidal nanostructures", J. Phys. Chem. C 115, 18983 (2011).
- M. Alimohammadi and K. A. Fichthorn, "A force-field for the interaction of water with TiO2 surfaces", J. Phys. Chem. C 115, 24206 (2011).
2010
- J. D. Howe, P. Bhopale, Y. Tiwary, and K. A. Fichthorn, " Patterns in strained-layer heteroepitaxy: Beyond the Frenkel-Kontorova model", Phys. Rev. B 81, 121410(R) (2010).
- D. A. Triplett, L. M. Dillenback, B. D. Smith, D. Hernandez Rodriguez, S. K. St. Angelo, P. Gonzalez, C. D. Keating, and K. A. Fichthorn, " Assembly of gold nanowires by sedimentation from suspension: Experiment and simulation", J. Phys. Chem. C 114, 7346 (2010).
- Y. Tiwary and K. A. Fichthorn, "Mechanisms of atomic diffusion on the flat, stepped, and facetted surfaces of Al(110)", Phys. Rev. B 81, 195421 (2010).
- H. Wu, A. Borhan, and K. A. Fichthorn, "Coarse-Grained Interaction of Fluids with Physically Patterned Solid Surfaces", J. Chem. Phys. 133, 054704 (2010).
- H. Feng, J. Zhou, X. Lu, and K. A. Fichthorn, "Molecular Dynamics Simulations of the Interfacial Structure of Alkali Metal Fluoride Solutions", J. Chem. Phys. 133, 061103 (2010).
- D. A. Triplett and K. A. Fichthorn " Entropic forces and directed alignment of hard squares in suspensions of rods and disks" J. Chem. Phys. 133, 144910 (2010).
2009
- K. A. Fichthorn, R. A. Miron, Y. Wang, and Y. Tiwary, "Accelerated molecular dynamics of thin-film growth with the Bond-Boost method", J. Phys. Cond. Matt. 21, 084212 (2009).
- K. E. Becker, M. H. Mignogna, and K. A. Fichthorn, "Accelerated molecular dynamics of temperature-programmed desorption", Phys. Rev. Lett. 102, 046101 (2009).
-
K. A. Fichthorn and R. A. Miron, "Accelerated molecular-dynamics simulation of thin-film growth"; in
"Computer Simulation Studies in Condensed-Matter Physics XIX", Springer Proceedings in Physics
123, 7 (2009). -
H. Wu, A. Borhan, and K. A. Fichthorn, "Coarse-Grained
Interaction of a Fluid with a Physically Patterned Solid Surface:
Application to Nanodroplet Wetting", J. Low Temperature Phys.
157, 277 (2009). - M. Alimohammadi and K. A. Fichthorn, "Molecular Dynamics Simulation of the Aggregation of Titanium Dioxide Nanocrystals: Preferential Alignment", Nano Letters 9, 4198 (2009).
2008
- K. A. Fichthorn and Y. Qin (Invited Paper), "Molecular dynamics simulation of the forces between colloidal nanoparticles in Lennard-Jones and n-decane solvent", Granular Matter 10, 105 (2008).
- D. A. Triplett and K. A. Fichthorn, "Monte Carlo simulation of two-dimensional hard rectangles: confinement effects", Phys. Rev. E 77, 011707 (2008).
- Y. Tiwary and K. A. Fichthorn, "Connector model for many-body interactions at surfaces", Phys. Rev. B 78, 205418 (2008).
2007
- M. L. Merrick and K. A. Fichthorn, "A synchronous relaxation algorithm for parallel kinetic Monte Carlo simulations of thin film growth", Phys. Rev. E 75, 011606 (2007).
- K. A. Fichthorn, K. E. Becker, and R. A. Miron (Invited Paper), "Molecular simulation of temperature-programmed desorption", Catalysis Today 123, 71 (2007).
- Y. Tiwary and K. A. Fichthorn, "A first-principles study of the interactions between Al atoms on Al(110)", Phys. Rev. B 75, 235451 (2007).
- Y. Qin and K. A. Fichthorn, "Molecular dynamics simulation of the forces between colloidal nanoparticles in n-decane solvent", J. Chem. Phys. 127, 144911 (2007); Selected for Virtual Journal of Nanoscience and Technology 16, No. 18 (2007).
2006
- K. A. Fichthorn and Y. Qin, (Invited Paper) "Molecular dynamics simulation of colloidal nanoparticle forces", Ind. Eng. Chem. Res. 45, 5477 (2006).
- Y. Qin and K. A. Fichthorn, "Solvophobicity at large and intermediate length scales: size, shape, and solvent effects", Phys. Rev. E 74, 020401 (2006); Selected for Virtual Journal of Nanoscience and Technology 14, No. 10 (2006).
- H.-Y. Kim, Y. Qin, and K. A. Fichthorn, "Molecular dynamics simulation of nanodroplet spreading enhanced by linear surfactants", J. Chem. Phys. 125, 174708 (2006); Selected for Virtual Journal of Nanoscience and Technology 14, No. 21 (2006).
- K. E. Becker and K. A. Fichthorn, "Accelerated molecular dynamics simulation of the thermal desorption of n-alkanes from the basal plane of graphite", J. Chem. Phys. 125, 184706 (2006).
- Y. Qin and K. A. Fichthorn, "Solvation forces between colloidal nanoparticles: directed alignment", Phys. Rev. E 73, 020401 (2006).
2005
- W. Luo and K. A. Fichthorn, "A first-principles study of substrate-mediated interactions on a compressed Ag(111) surface", Phys. Rev. B 72, 115433 (2005).
- R. A. Miron and K. A. Fichthorn, "Heteroepitaxial growth of Co/Cu(001): An accelerated molecular dynamics simulation study", Phys. Rev. B 72, 035415 (2005).
- K. A. Fichthorn and Y. Qin, "Molecular-Dynamics Simulations of Forces Between Colloidal Nanoparticles", in Nanotechnology and the Environment - Applications and Implications. B. Karn, T. Masciangioli, W. Zhang, and P. Alivisatos, Eds., ACS Symposium Series 890, p. 128 (2005).
- H. - Y. Kim and K. A. Fichthorn, "Molecular-dynamics simulation of amphiphilic dimers at a liquid-vapor interface", J. Chem. Phys. 122, 034704 (2005)
2004
- R. A. Miron and K. A. Fichthorn, "Multiple-time scale accelerated molecular dynamics: Addressing the small-barrier problem", Phys. Rev. Lett. 93,138201 (2004)
- K. A. Fichthorn and M. Scheffler, "Nanophysics - A step up to self-assembly", Nature 429, 617 (2004).
- M. L. Merrick and K. A. Fichthorn, "Nanostructures in thin-film epitaxy: Exploring and exploiting substrate-mediated interactions" Molecular Simulation 30, 273 (2004).
2003
- M. L. Merrick, W. Luo, and K. A. Fichthorn (Invited Review), "Substrate-Mediated Interactions on Solid Surfaces: Theory, Experiment, and Consequences for thin-film morphology", Progress in Surf. Sci. 72, 117 (2003).
- K. A. Fichthorn, M. L. Merrick, and M. Scheffler, "Nanostructures at surfaces from substrate-mediated interactions", Phys. Rev. B 68, 041404(R) (2003).
- R. A. Miron and K. A. Fichthorn, "Accelerated molecular-dynamics of rare events with the bond-boost method", J. Chem. Phys. 119, 6210 (2003).
- Y. Qin and K. A. Fichthorn, "A molecular-dynamics simulation study of forces between colloidal nanoparticles in a Lennard-Jones liquid", J. Chem. Phys. 119, 9745 (2003).
- R. Pentcheva, K.A. Fichthorn, M. Scheffler, T. Bernhard, R. Pfandzelter, and H. Winter, "Non-Arrhenius Behavior of the Island Density in Metal Heteroepitaxy: Co on Cu(001)", Phys. Rev. Lett. 90, 076101 (2003).
2002
- K. A. Fichthorn and R. A. Miron, "Thermal Desorption of Large Molecules from Solid Surfaces", Phys. Rev. Lett., 89, 196103 (2002).
- K. A. Fichthorn, M. L. Merrick, and M. Scheffler, (Invited Paper) "A Kinetic Monte Carlo Study of Island Nucleation in Thin-Film Epitaxy in the Presence of Substrate-Mediated Interactions", Appl. Phys. A: Mat. Sci. and Processing, 75, 17-23 (2002).
- J. - C. Wang and K. A. Fichthorn, "Influence of Molecular Structure on the Properties of Confined Fluids by Molecular-Dynamics Simulation", Accepted by Colloids and Surfaces A: Physicochemical and Engineering Aspects 206, 267 (2002).
- K. A. Fichthorn, M. L. Merrick, R. Pentcheva, and M. Scheffler, (Invited Paper), "Island nucleation in metal thin-film growth", In: Atomistic Aspects of Epitaxial Growth. (Eds.) M. Kotrla, N. I. Papanicolaou, D. D. Vvedensky, and L. T. Wille. Kluwer, Dordrecht, p. 87-97 (2002)
- J. - C. Wang and K. A. Fichthorn, "Molecular Dynamics Studies of the Effects of Chain Branching on the Properties of Confined Alkanes", J. Chem. Phys. 116, 410 (2002).
2001
- A. C. Hernandez and K. A. Fichthorn, "Monte Carlo Simulation of the Static and Dynamic Behaviors of Polymer Chains Near an Adsorbent Surface", Int. J. of Hydrogen Energy 26, 1307 (2001).
- K. A. Fichthorn and M. Scheffler, (Invited Paper) "Substrate-Mediated Interaction on Ag(111) Surfaces from First Principles", in "Collective Diffusion on Surfaces: Collective Behavior and the Role of Adatom Interactions", Eds. M. C. Tringides and Z. Chvoj, Kluwer, Dordrecht., p. 225-236 (2001).
- R. A. Miron and K. A. Fichthorn, "The Step and Slide Method for Finding Saddle Points on Multidimensional Potential Surfaces", J. Chem. Phys. 115, 8742 (2001).
- J. - C. Wang, S. Pal, and K. A. Fichthorn. "Accelerated Dynamics of Rare Events with the Local Boost Method", Phys. Rev. B 63, 85403 (2001).
2000
- J. - C. Wang and K. A. Fichthorn. "A Method for Molecular-Dynamics Simulation of Confined Fluids", J. Chem. Phys. 112, 8252 (2000).
- K. A. Fichthorn and M. Scheffler. "Island Nucleation in Thin-Film Epitaxy: A First-Principles Study", Phys. Rev. Lett. 84, 5371 (2000).
- G. Rajesh, R. B. Bhagat, and K. A. Fichthorn. "Reactive Flow in Porous Media: Formulation for Spatially Periodic Hexagonally Packed Cylinders", J. Appl. Mech. 67, 749 (2000).
1999
- S. Pal and K. A. Fichthorn, "Evidence for a New Mechanism in the Diffusion of Large Adsorbed Clusters", Phys. Rev. B 60, 7806 (1999).
- S. Pal and K. A. Fichthorn, (Invited Paper) "Accelerated Molecular Dynamics of Infrequent Events", Chemical Engineering Journal 74, 77 (1999).
- J. - C. Wang and K. A. Fichthorn, "Molecular Configurations and Solvation Forces in Confined Alkane Films", Dynamics in Small Confining Systems V, MRS Symposium Proceedings, Vol. 543, p. 63 (1999).
- J. S. Raut and K. A. Fichthorn, "Molecular Diffusion on Solid Surfaces: A Lattice-Model Study", J. Chem. Phys. 110, 587 (1999).
1998
- J. - C. Wang and K. A. Fichthorn, "Achieving Constant Pressure in Molecular-Dynamics Simulations with Constraint Methods", J. Chem. Phys. 109, 10138 (1998).
- J. S. Raut, R. B. Bhagat, and K. A. Fichthorn, "Sintering Mechanisms of Aluminum Nanocrystals: A Molecular-Dynamics Study", NANOstructured Materials 10, 837 (1998).
- D. S. Sholl and K. A. Fichthorn, "Response to "Comment on 'Normal, single-file, and dual-mode diffusion of binary adsorbate mixtures in AIPO4-5'" [J. Chem. Phys. 109, 5691 (1998)]", J. Chem. Phys. 109, 5693 (1998).
- J. - C. Wang and K. A. Fichthorn, "Effects of Chain Branching on the Structure of Interfacial Films of Decane Isomers", J. Chem. Phys. 108, 1653 (1998).
- J. S. Raut and K. A. Fichthorn, "Diffusion Mechanisms of Short n-Alkanes on Smooth Metal Surfaces: Unique Molecular Features", J. Chem. Phys. 108, 1626 (1998).
1997
- J.-C. Wang and K. A. Fichthorn, "Effects of Chain Branching on Molecular Configurations and Solvation Forces in Confined Alkane Films", Topical conference on Separation Science and technologies, AIChE 1112-1115 (1997).
- J. S. Raut, D. S. Sholl, and K. A. Fichthorn, "Molecular-Dynamics Simulation of the Structure and Dynamics of n-Butane Adlayers on Pt(111)", Surf. Sci. 389, 88 (1997).
- D. S. Sholl and K. A. Fichthorn, "Concerted Diffusion of Molecular Clusters in a Molecular Seive", Phys. Rev. Lett. 79, 3569 (1997).
- D. S. Sholl and K. A. Fichthorn, "Normal, Single-File, and Dual-Mode Diffusion of Binary Mixtures in AlPO4-5", J. Chem. Phys. 107, 4384 (1997).
- K. A. Fichthorn, (Invited Paper) "A Review of: Principles of Adsorption and Reaction on Solid Surfaces by Richard I. Masel", Journal of Catalysis 170, 214 (1997).
- K. A. Fichthorn and J. S. Raut, (Invited Paper) "The Diffusion of Large, Adsorbed Molecules on Solid Surfaces", in Surface Diffusion: Atomistic and Collective Processes, Ed. M. C. Tringides, Plenum Press, New York, p. 409-418 (1997).
- D. S. Sholl and K. A. Fichthorn, "The Effect of Correlated Flights on Particle Mobilities During Single-File Diffusion", Phys. Rev. E 55, 7753 (1997).
- J.-C. Wang and K. A. Fichthorn, "Molecular Configurations and Solvation Forces of Confined i-Tetradecane", Dynamics in Small Confining Systems III, MRS Symposium Proceedings, Vol. 464, p. 269 (1997).
- J. S. Raut and K. A. Fichthorn, "Diffusion Mechanisms of n-Butane on Pt(111) and Cu(001): Unique Molecular Features", J. Vac. Sci. Technol. A 15, 1542 (1997).
- D. S. Sholl, K. A. Fichthorn, and R. T. Skodje, "Influence of Cluster Mobility on the Coarsening of Xe Films on Pt(111)", J. Vac. Sci. Technol. A 15, 1275 (1997).
- D. S. Sholl and K. A. Fichthorn, "Comment on: Constant Temperature Molecular Dynamics by Means of a Stochastic Collision Model II. The Harmonic Oscillator", J. Chem. Phys. 106, 1646 (1997).
1996
- P. V. Kumar, J. S. Raut, S. J. Warakomski, and K. A. Fichthorn, "Smart Monte Carlo for Accurate Simulation of Rare-Event Dynamics: Diffusion of Adsorbed Species on Solid Surfaces", J. Chem. Phys. 105, 686 (1996).
- P. V. Kumar, J. S. Raut, S. J. Warakomski, and K. A. Fichthorn, "A New Method for Fast Simulation of Adsorbate Dynamics", Evolution of Epitaxial Structure and Morphology, MRS Symposium Proceedings, Vol. 399, p. 77 (1996).
- R. Wang and K. A. Fichthorn, (Invited Paper) "Computer Simulation of Metal Thin-Film Epitaxy", Thin Solid Films 272, 223 (1996).
- J.-C. Wang and K. A. Fichthorn, (Invited Paper) "Diffusion Mechanisms of Physically Adsorbed Dimers on fcc(100) Surfaces", Langmuir 12, 139 (1996).
- K. A. Fichthorn, (Invited Paper) "The Dynamics of Chain Molecules on Solid Surfaces", Adsorption 2, 79 (1996).
1995
- J. S. Raut and K. A. Fichthorn, "Tracer-Diffusion Coefficients for both Localized and Nonlocalized Adsorption: Theory and Molecular-Dynamics Simulation", J. Chem. Phys. 103, 8694 (1995).
- R. Wang and K. A. Fichthorn, "Kinetics of Intermixing in Au/Ag(110) Heteroepitaxy - A Molecular-Dynamics Simulation Study", Phys. Rev. B51, 1957 (1995).
1994
- D. Huang, P. G. Balan, Y. Chen, and K. A. Fichthorn, (Invited Paper) "Molecular-Dynamics Simulation of the Diffusion of n-Alkanes on Pt(111)", Molecular Simulation 13, 285 (1994).
- D. Huang, Y. Chen, and K. A. Fichthorn, "The Diffusion Dynamics of Short n-Alkanes on Smooth Metal Surfaces", J. Chem. Phys. 101, 11021 (1994).
- K. A. Fichthorn and P. G. Balan, "Non-Arrhenius Behavior and Compensation in the Initial-Rate of a Catalytic-Surface Reaction: Theory and Monte Carlo Simulation", J. Chem. Phys. 101, 10028 (1994).
- K. A. Fichthorn, P. G. Balan, and Y. Chen "Simulation and Analysis of the Motion of n-Butane on Pt(111)", Surf. Sci. 317, 37 (1994).
- R. Wang, B. Kalp, and K. A. Fichthorn, "An Investigation of Pt/Pt(111) Homoepitaxy with Molecular-Dynamics Simulation and Static-Energy Calculations", Mechanisms in Thin Film Evolution, MRS Symposium Proceedings Vol. 317, p. 335 (1994).
- R. Wang and K. A. Fichthorn, "An Investigation of the Energetics and Dynamics of Adatom Motion to Descending-Step Edges in Pt/Pt(111) Homoepitaxy", Surf. Sci. 301, 253 (1994).
1993
- R. Wang and K. A. Fichthorn, "Diffusion Mechanisms of Dimers Adsorbed on Periodic Substrates", Phys. Rev. B48, 18288 (1993).
- R. Wang and K. A. Fichthorn, (Invited Paper) "An Investigation of Adsorption-Induced Smoothing Mechanisms in Pt/Pt(111) Homoepitaxy", Molecular Simulation 11, 105 (1993).
- K. A. Fichthorn and W. H. Weinberg, "An Analysis of Adsorbate Mobility from the Kinetics of Two-Dimensional Domain Growth: Precursor-Mediated Surface Diffusion", Surf. Sci. 286, 139 (1993).
1992
- K. A. Fichthorn and W. H. Weinberg, "The Temperature Dependence of Two-Dimensional Domain Growth Kinetics in a System with a Nonconserved Order Parameter and a Zero-Temperature Equilibration Fixed Point", Phys. Rev. B46, 13702 (1992).
- R. Wang and K. a. Fichthorn, "The Interaction of Physically Adsorbed Alkanes with Metal Surfaces", First Separations Division Topical Conference on Separation Technologies - New Developments and Opportunities, proceedings of the Topical Conference at the AIChE 1992 Annual Meeting, p. 605 (1992).
- K. A. Fichthorn and W. H. Weinberg, "Computer Simulation Studies of the Temperature Dependence of Domain Growth Kinetics", Interface Dynamics and Growth,, MRS Symposium Proceedings Vol. 237, p. 113 (1992).
- K. A. Fichthorn and W. H. Weinberg, "The Influence of Time-Dependent Rates of Mass Transfer on the Kinetics of Domain Growth", Phys. Rev. Lett. 68, 604 (1992).
1991
- K. A. Fichthorn and W. H. Weinberg, "Monte Carlo Studies of the Origins of the Compensation Effect in a Langmuir-Hinshelwood Reaction", Langmuir 7, 2539 (1991).
- R. M. Ziff, K. A. Fichthorn, and E. Gulari, "Cellular Automaton Version of the AB2 Reaction Model Obeying Proper Stoichiometry", J. Phys. A: Math. Gen. 24, 3727 (1991).
- K. A. Fichthorn and W. H. Weinberg, "Theoretical Foundations of Dynamical Monte Carlo Simulations", J. Chem. Phys. 95, 1090 (1991).
- K. A. Fichthorn, E. Gulari, and R. M. Ziff, "Thermodynamic Considerations for the Configuration of Adsorbed Species: The Adsorption of CO on Pt(111)", Surf. Sci. 243, 273 (1991).
1986 - 1989
- K. A. Fichthorn, E. Gulari, and R. M. Ziff, "Noise-Induced Bistability in a Monte Carlo Surface-Reaction Model", Phys. Rev. Lett. 63,1527 (1989).
- K. A. Fichthorn, E. Gulari, and R. M. Ziff, "Self-Sustained Oscillations in a Heterogeneous Catalytic Reaction: A Monte Carlo Simulation", Chem. Engng. Sci. 44, 1403 (1989).
- K. A. Fichthorn, R. M. Ziff, and E. Gulari, "Simulation of Reactant Diffusion on Two Dimensional Surfaces", AIChE Symposium Series on Diffusion and Convection in Porous Catalysts, No. 266, Vol. 84 (1988).
- K. A. Fichthorn, R. M. Ziff, and E. Gulari, "On the Applicability of Fractals and Monte Carlo Methods to Heterogeneous Catalysis", Catalysis 1987, J.W. Ward, Ed., Elsevier, Amsterdam (1988).
- R. M. Ziff and K. A. Fichthorn, "Fractal Clustering of Reactants on a Catalyst Surface", Phys. Rev. B34, 2038 (1986).
- A. L. Myers and K. A. Fichthorn, "Distillation Column Design by Method of McCabe and Thiele Computer Graphics Program", Chem. Eng. Comm. 40, 195 (1986).
Updated on 04/08/11, Top of page