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Kristen Fichthorn Lab - Penn State - Department of Chemical Engineering

Publications

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2016

  1. Z. Li, A. Van Dyk, S. Fitzwater, K. A. Fichthorn, S. Milner, “Atomistic molecular dynamics simulations of charged latex particle surfaces in aqueous solution”, Langmuir 32, 428-441 (2016).
  2. M. Bell, K. A. Fichthorn, and A. Borhan, “Effect of Gravity on the Configuration of Droplets on Two-Dimensional Physically Patterned Surfaces”, Langmuir 32, 3858-3866 (2016).
  3. K. A. Fichthorn, T. Balankura, and X. Qi, “Multi-Scale Theory and Simulation of Shape-Selective Nanocrystal Growth”, CrystEngComm 18, 5410-5417 (2016).
  4. Z. Li, K. A. Fichthorn, and S. T. Milner, “Surfactant binding to polymer-water interfaces in atomistic simulations”, Langmuir 32, 7519-7529 (2016).
  5. T. Balankura, X. Qi, Y. Zhou, and K. A. Fichthorn, “Predicting Kinetic Nanocrystal Shapes through Multi-Scale Theory and Simulation: Polyvinylpyrrolidone-Mediated Growth of Ag Nanocrystals”, J. Chem. Phys. 145, 144106 (2016).
  6. X. Qi, Y. Zhou, and K. A. Fichthorn, “Obtaining the solid-liquid interfacial free energy via multi-scheme thermodynamic integration: Ag-ethylene glycol interfaces”, J. Chem. Phys. 145, 194108 (2016).
  7. S.-H. Liu, T. Balankura, and K. A. Fichthorn, “Self-Assembled Monolayer Structures of Hexadecylamine on Cu Surfaces: Density-Functional Theory”, Phys. Chem. Chem. Phys. 18, 32753-32761 (2016).

2015

  1. K. A. Fichthorn, “Atomic-Scale Aspects of Oriented Attachment”, Chem. Eng. Science 121, 10-15 (2015).
  2. K. A. Fichthorn and S. Mubin, “Hyperdynamics made simple: Accelerated molecular dynamics with the bond-boost method”, Computational Materials Science100, 104-110 (2015).
  3. S.-H. Liu, W. A. Saidi, Y. Zhou, and K. A. Fichthorn, “Synthesis of {111}-faceted Au Nanocrystals Mediated by Polyvinylpyrrolidone: Insights from Density-Functional Theory and Molecular Dynamics”, J. Phys. Chem. C119, 11982-11990 (2015).
  4. M. Bell, A. Shahraz, K. A. Fichthorn, and A. Borhan, “Effects of Hierarchical Surface Roughness on Droplet Contact Angle”, Langmuir31, 6752–6762 (2015).
  5. X. Qi, T. Balankura, Y. Zhou, and K. A. Fichthorn, “How structure-directing agents control nanocrystal shape: PVP-mediated growth of Ag nanocubes”, Nano Letters15, 7711–7717 (2015).

2014

  1. A. Shahraz, A. Borhan, and K. A. Fichthorn, “Kinetics of droplet wetting-mode transitions on grooved surfaces: Forward flux sampling”, Langmuir 30, 15442-15450 (2014).
  2. K. A. Fichthorn, (Invited Paper) “Molecular Phenomena in Colloidal Nanostructure Synthesis”, Molecular Simulation 40, 134-140 (2014).
  3. B. D. Smith, K. A. Fichthorn, D. J. Kirby, L. M. Quimby, D. A. Triplett, P. González, D. Hernández, and C. D. Keating, “van der Waals Forces Drive Orientation of Two-Component Metallic Nanowires within Smectic Arrays: Experiment and Simulation”, ACS Nano 8, 657-670 (2014).
  4. Y. Zhou, W. A. Saidi, and K. A. Fichthorn, “A force field for describing the PVP-mediated solution-phase synthesis of shape-selective Ag nanocrystals”, J. Phys. Chem. C 118, 3366-3374 (2014).
  5. H. F. Wu, K. A. Fichthorn, and A. Borhan, “An atomistic-continuum hybrid scheme for numerical simulation of droplet spreading on a solid surface”, Heat and Mass Transfer 50, 351-361 (2014).
  6. M. Raju, A. C. T. van Duin, and K. A. Fichthorn, “Mechanisms of Oriented Attachment of TiO2 Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics”, Nano Lett. 14, 1836-1842 (2014).
  7. Y. Zhou and K. A. Fichthorn, “Internal Stress-Induced Orthorhombic Phase in Fivefold-Twinned Noble-Metal Nanowires”, J. Phys. Chem. C 118, 18746–18755 (2014).
  8. I. Gonzalo-Juan, A. J. Krejci, Y, Zhou, K. A. Fichthorn, and J. H. Dickerson, Dipole moment-tuned packing of TiO2 nanocrystals into monolayer films by electrophoretic deposition” Appl. Phys. Lett. 105, 113108 (2014).
  9. Z. Li, K. A. Fichthorn, S. T. Milner, F. Yuan, and R. G. Larson, “A molecular view of polymer/water interfaces in latex paint” Macromolecules 47, 6441–6452 (2014).
  10. K. A. Fichthorn, (Invited Paper) “Atomic-Scale Theory and Simulations for Colloidal Metal Nanocrystal Growth” J. Chem. Eng. Data 59, 3113-3119 (2014).

2013

  1. W. Al Saidi, H. Feng, and K. A. Fichthorn, “The binding of PVP to Ag surfaces: Insight into a structure-directing agent from dispersion-corrected density-functional theory”, J. Phys. Chem. C 117, 1163 (2013).
  2. K. A. Fichthorn and Y. Lin, “A local superbasin kinetic Monte Carlo method” J. Chem. Phys. 138, 164104 (2013).
  3. M. Raju, S.-Y. Kim, A. C. T. van Duin, and K. A. Fichthorn, “ReaxFF reactive force field study of the dissociation of water on anatase and rutile surfaces of TiO2”, J. Phys. Chem. C 117, 10558 (2013).
  4. Y. Zhou, W. A. Saidi, and K. A. Fichthorn, “Comparison of the binding of PVP and PEO to Ag surfaces: Elements of a successful structure-directing agent”, J. Phys. Chem. C 117, 11444 (2013).
  5. A. Shahraz, A. Borhan, and K. A. Fichthorn, “Wetting on physically patterned solid surfaces: The relevance of molecular-dynamics simulations to macroscopic systems”, Langmuir 29, 11632-11639 (2013).

2012

  1. 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).
  2. Y. Zhou and K. A. Fichthorn, “Microscopic view of nucleation in the anatase-to-rutile transition”, J. Phys. Chem. C 116, 8314 (2012).
  3. H. Feng, K. E. Becker, J. Zhou, and K. A. Fichthorn, “Molecular thin films on solid surfaces: Mechanisms of melting”, Langmuir 28, 7382 (2012).
  4. 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).
  5. 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

  1. 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).
  2. 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).
  3. 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).
  4. 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

  1. 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).
  2. 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).
  3. 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).
  4. H. Wu, A. Borhan, and K. A. Fichthorn, “Coarse-Grained Interaction of Fluids with Physically Patterned Solid Surfaces”, J. Chem. Phys. 133, 054704 (2010).
  5. 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).
  6. 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

  1. 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).
  2. K. E. Becker, M. H. Mignogna, and K. A. Fichthorn, “Accelerated molecular dynamics of temperature-programmed desorption”, Phys. Rev. Lett. 102, 046101 (2009).
  3. 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).
  4. 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).
  5. M. Alimohammadi and K. A. Fichthorn, “Molecular Dynamics Simulation of the Aggregation of Titanium Dioxide Nanocrystals: Preferential Alignment”, Nano Letters 9, 4198 (2009).

2008

  1. 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).
  2. D. A. Triplett and K. A. Fichthorn, “Monte Carlo simulation of two-dimensional hard rectangles: confinement effects”, Phys. Rev. E 77, 011707 (2008).
  3. Y. Tiwary and K. A. Fichthorn, “Connector model for many-body interactions at surfaces”, Phys. Rev. B 78, 205418 (2008).

2007

  1. 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).
  2. K. A. Fichthorn, K. E. Becker, and R. A. Miron (Invited Paper), “Molecular simulation of temperature-programmed desorption”, Catalysis Today 123, 71 (2007).
  3. 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).
  4. 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

  1. K. A. Fichthorn and Y. Qin, (Invited Paper) “Molecular dynamics simulation of colloidal nanoparticle forces”, Ind. Eng. Chem. Res. 45, 5477 (2006).
  2. 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).
  3. 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).
  4. 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).
  5. Y. Qin and K. A. Fichthorn, “Solvation forces between colloidal nanoparticles: directed alignment”, Phys. Rev. E 73, 020401 (2006).

2005

  1. 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).
  2. 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).
  3. 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).
  4. 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

  1. R. A. Miron and K. A. Fichthorn, “Multiple-time scale accelerated molecular dynamics: Addressing the small-barrier problem”, Phys. Rev. Lett. 93, 138201 (2004).
  2. K. A. Fichthorn and M. Scheffler, “Nanophysics—A step up to self-assembly”, Nature 429, 617 (2004).
  3. M. L. Merrick and K. A. Fichthorn, “Nanostructures in thin-film epitaxy: Exploring and exploiting substrate-mediated interactions”, Molecular Simulation 30, 273 (2004).

2003

  1. 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).
  2. K. A. Fichthorn, M. L. Merrick, and M. Scheffler, “Nanostructures at surfaces from substrate-mediated interactions”, Phys. Rev. B 68, 041404(R) (2003).
  3. R. A. Miron and K. A. Fichthorn, “Accelerated molecular-dynamics of rare events with the bond-boost method”, J. Chem. Phys. 119, 6210 (2003).
  4. 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).
  5. 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

  1. K. A. Fichthorn and R. A. Miron, “Thermal Desorption of Large Molecules from Solid Surfaces”, Phys. Rev. Lett., 89, 196103 (2002).
  2. 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).
  3. 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).
  4. 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)
  5. 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

  1. 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).
  2. 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).
  3. 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).
  4. 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

  1. J. - C. Wang and K. A. Fichthorn. “A Method for Molecular-Dynamics Simulation of Confined Fluids”, J. Chem. Phys. 112, 8252 (2000).
  2. K. A. Fichthorn and M. Scheffler. “Island Nucleation in Thin-Film Epitaxy: A First-Principles Study”, Phys. Rev. Lett. 84, 5371 (2000).
  3. 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

  1. S. Pal and K. A. Fichthorn, “Evidence for a New Mechanism in the Diffusion of Large Adsorbed Clusters”, Phys. Rev. B 60, 7806 (1999).
  2. S. Pal and K. A. Fichthorn, (Invited Paper) “Accelerated Molecular Dynamics of Infrequent Events”, Chemical Engineering Journal 74, 77 (1999).
  3. 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).
  4. J. S. Raut and K. A. Fichthorn, “Molecular Diffusion on Solid Surfaces: A Lattice-Model Study”, J. Chem. Phys. 110, 587 (1999).

1998

  1. J. - C. Wang and K. A. Fichthorn, “Achieving Constant Pressure in Molecular-Dynamics Simulations with Constraint Methods", J. Chem. Phys. 109, 10138 (1998).
  2. J. S. Raut, R. B. Bhagat, and K. A. Fichthorn, “Sintering Mechanisms of Aluminum Nanocrystals: A Molecular-Dynamics Study”, NANOstructured Materials 10, 837 (1998).
  3. 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).
  4. 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).
  5. 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

  1. 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).
  2. 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).
  3. D. S. Sholl and K. A. Fichthorn, “Concerted Diffusion of Molecular Clusters in a Molecular Seive”, Phys. Rev. Lett. 79, 3569 (1997).
  4. 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).
  5. 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).
  6. 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).
  7. 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).
  8. 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).
  9. 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).
  10. 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).
  11. 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

  1. 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).
  2. 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).
  3. R. Wang and K. A. Fichthorn, (Invited Paper) “Computer Simulation of Metal Thin-Film Epitaxy”, Thin Solid Films 272, 223 (1996).
  4. J.-C. Wang and K. A. Fichthorn, (Invited Paper) “Diffusion Mechanisms of Physically Adsorbed Dimers on fcc(100) Surfaces”, Langmuir 12, 139 (1996).
  5. K. A. Fichthorn, (Invited Paper) “The Dynamics of Chain Molecules on Solid Surfaces”, Adsorption 2, 79 (1996).

1995

  1. 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).
  2. 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

  1. 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).
  2. 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).
  3. 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).
  4. 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).
  5. 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).
  6. 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

  1. R. Wang and K. A. Fichthorn, “Diffusion Mechanisms of Dimers Adsorbed on Periodic Substrates”, Phys. Rev. B48, 18288 (1993).
  2. 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).
  3. 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

  1. 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).
  2. 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).
  3. 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).
  4. 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

  1. 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).
  2. 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).
  3. K. A. Fichthorn and W. H. Weinberg, “Theoretical Foundations of Dynamical Monte Carlo Simulations”, J. Chem. Phys. 95, 1090 (1991).
  4. 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

  1. 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).
  2. 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).
  3. 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).
  4. 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).
  5. R. M. Ziff and K. A. Fichthorn, “Fractal Clustering of Reactants on a Catalyst Surface”, Phys. Rev. B34, 2038 (1986).
  6. 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).

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