Photo of Kristen Fichthorn

Kristen Fichthorn

Merrell Fenske Professor of Chemical Engineering and Professor of Physics

Affiliation(s):

  • Chemical Engineering

37 Greenberg Building

kaf2@psu.edu

814-863-4807

Personal or Departmental Website

Research Areas:

Interfaces and Surfaces

Interest Areas:

Statistical mechanics, Atomic-scale simulation, Surface science, Colloid science.

 
 

 

Education

Publications

Journal Articles

  • Shih-Hsien Liu, Tonnam Balankura and Kristen A Fichthorn, 2016, "Self-assembled monolayer structures of hexadecylamine on Cu surfaces: density-functional theory", Physical Chemistry Chemical Physics, 18, (48), pp. 32753-32761
  • Xin Qi, Ya Zhou and Kristen A Fichthorn, 2016, "Obtaining the solid-liquid interfacial free energy via multi-scheme thermodynamic integration: Ag-ethylene glycol interfaces", Journal of Chemical Physics, 145, (19), pp. 12
  • Tonnam Balankura, Xin Qi, Ya Zhou and Kristen A Fichthorn, 2016, "Predicting kinetic nanocrystal shapes through multi-scale theory and simulation: Polyvinylpyrrolidone-mediated growth of Ag nanocrystals", Journal of Chemical Physics, 145, (14), pp. 12
  • Zifeng Li, Kristen A Fichthorn and Scott T Milner, 2016, "Surfactant Binding to Polymer–Water Interfaces in Atomistic Simulations", Langmuir, 32, (30), pp. 7519-7529
  • Kristen A Fichthorn, Tonnam Balankura and Xin Qi, 2016, "Multi-Scale Theory and Simulation of Shape-Selective Nanocrystal Growth", CrystEngComm, 18, pp. 5410-5417
  • Michael S Bell, Kristen A Fichthorn and Ali Borhan, 2016, "Effects of Gravity on the Contact Angles of Droplets on Two-Dimensional Physically Patterned Surfaces", Langmuir, 32, pp. 3858-3866
  • Zifeng Li, Antony K Van Dyk, Susan J Fitzwater, Kristen A Fichthorn and Scott T Milner, 2016, "Atomistic Molecular Dynamics Simulations of Charged Latex Particle Surfaces in Aqueous Solution", Langmuir, 32, (2), pp. 428-441
  • Xin Qi, Tonnam Balankura, Ya Zhou and Kristen A Fichthorn, 2015, "How Structure-Directing Agents Control Nanocrystal Shape: Polyvinylpyrrolidone-Mediated Growth of Ag Nanocubes", Nano Letters, 15, (11), pp. 7711–7717
  • Michael S Bell, Azar Shahraz, Kristen A Fichthorn and Ali Borhan, 2015, "Effects of Hierarchical Surface Roughness on Droplet Contact Angle", Langmuir, 31, (24), pp. 6752–6762
  • Shih-Hsien Liu, Wissam A Saidi, Ya Zhou and Kristen A Fichthorn, 2015, "Synthesis of {111}-faceted Au Nanocrystals Mediated by Polyvinylpyrrolidone: Insights from Density-Functional Theory and Molecular Dynamics", J. Phys. Chem. C, 119, (21), pp. 11982–11990
  • Kristen A Fichthorn and Shafat Mubin, 2015, "Hyperdynamics made simple: Accelerated molecular dynamics with the Bond-Boost method", Computational Materials Science, 100, (0), pp. 104-110
  • Kristen A Fichthorn, 2015, "Atomic-scale aspects of oriented attachment", Chemical Engineering Science, 121, (0), pp. 10 - 15
  • Azar Shahraz, Ali Borhan and Kristen A Fichthorn, 2014, "Kinetics of Droplet Wetting Mode Transitions on Grooved Surfaces: Forward Flux Sampling", Langmuir, 30, (51), pp. 15442-15450
  • Kristen A Fichthorn, 2014, "Atomic-Scale Theory and Simulations for Colloidal Metal Nanocrystal Growth", Journal of Chemical & Engineering Data, 59, (10), pp. 3113-3119
  • I. Gonzalo-Juan, A. J. Krejci, Y. Zhou, Kristen A Fichthorn and J. H. Dickerson, 2014, "Dipole moment-tuned packing of TiO2 nanocrystals into monolayer films by electrophoretic deposition", Applied Physics Letters, 105, (11), pp. 113108
  • Zifeng Li, Fang Yuan, Kristen A Fichthorn, Scott T Milner and Ronald G. Larson, 2014, "Molecular View of Polymer/Water Interfaces in Latex Paint", Macromolecules, 47, (18), pp. 6441-6452
  • Ya Zhou and Kristen A Fichthorn, 2014, "Internal Stress-Induced Orthorhombic Phase in 5-Fold-Twinned Noble Metal Nanowires", The Journal of Physical Chemistry C, 118, (32), pp. 18746-18755
  • Kristen A Fichthorn, 2014, "Molecular phenomena in colloidal nanostructure synthesis", Molecular Simulation, 40, (1-3), pp. 134–140
  • Muralikrishna Raju, Adrianus C van Duin and Kristen A Fichthorn, 2014, "Mechanisms of Oriented Attachment of TiO2 Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics", Nano Letters, 14, (4), pp. 1836-1842
  • H.F. Wu, Kristen A Fichthorn and Ali Borhan, 2014, "An atomistic–continuum hybrid scheme for numerical simulation of droplet spreading on a solid surface", Heat and Mass Transfer, 50, (3), pp. 351-361
  • Ya Zhou, Wissam A. Saidi and Kristen A Fichthorn, 2014, "A Force Field for Describing the Polyvinylpyrrolidone-Mediated Solution-Phase Synthesis of Shape-Selective Ag Nanoparticles", The Journal of Physical Chemistry C, 118, (6), pp. 3366-3374
  • Benjamin D. Smith, Kristen A Fichthorn, David J. Kirby, Lisa M. Quimby, Derek A. Triplett, Pedro González, Darimar Hernández and Christine D Keating, 2014, "Asymmetric van der Waals Forces Drive Orientation of Compositionally Anisotropic Nanocylinders within Smectic Arrays: Experiment and Simulation", ACS Nano, 8, (1), pp. 657-670
  • W. Al-Saidi, H. Feng and Kristen A Fichthorn, 2013, "The binding of PVP to Ag surfaces: Insight into a structure-directing agent from dispersion-corrected density-functional theory", J. Phys. Chem. C, 117, pp. 1163-1171
  • Kristen A Fichthorn and Y. Lin, 2013, "A local superbasin kinetic Monte Carlo method", J. Chem. Phys., 138
  • M. Raju, S.-Y. Kim, A. C. T. van Duin and Kristen A Fichthorn, 2013, "ReaxFF reactive force field study of the dissociation of water on anatase and rutile surfaces of TiO2", J. Phys. Chem. C, 117
  • Kristen A Fichthorn, Y. Zhou and W. A. Saidi, 2013, "Comparison of the binding of PVP and PEO to Ag surfaces: Elements of a successful structure-directing agent", J. Phys. Chem. C, 117, pp. 11444-11448
  • A. Shahraz, A. Borhan and Kristen A Fichthorn, 2013, "Wetting on physically patterned solid surfaces: The relevance of molecular-dynamics simulations to macroscopic systems", Langmuir, 29, pp. 11632-11639
  • W. Al-Saidi, H. Feng* and Kristen A Fichthorn, 2012, "Adsorption of polyvinylpyrrolidone on Ag surfaces: Insight into a structure-directing agent", Nano Letters, 12, (2), pp. 997-1001
  • Y. Zhou and Kristen A Fichthorn, 2012, "An atomic-scale view of nucleation in the anatase-to-rutile transition", J. Phys. Chem. C, 116, pp. 8314-8321
  • H. Feng*, K. E. Becker*, J. Zhou and Kristen A Fichthorn, 2012, "Molecular thin films on solid surfaces: Mechanisms of melting", Langmuir, 28, pp. 7382-7392
  • Y. Lin and Kristen A Fichthorn, 2012, "An accelerated molecular dynamics study of the GaAs(001) beta2(2x4)/c(2x8) surface", Phys. Rev. B, 86, pp. 165303
  • A. Shahraz*, A. Borhan and Kristen A Fichthorn, 2012, "A theory for the morphological dependence of wetting on a physically-patterned solid surface", Langmuir, 28, pp. 14227-14237
  • Y. Tiwary and Kristen A Fichthorn, 2011, "A first-principles study of oxygen adsorption and interaction with Al adatoms on Al(110)", Surface Science, 605, pp. 1391-1396
  • Kristen A Fichthorn, Y. Tiwary, T. Hammerschmidt, P. Kratzer and M. Scheffler, 2011, "An analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties", Phys. Rev. B, 83, pp. 195328-195338
  • R. Sathiyanarayanan, M. Ali-Mohammadi, Y. Zhou and Kristen A Fichthorn, 2011, "Role of solvent in the shape-controlled synthesis of anisotropic colloidal nanostructures", J. Phys. Chem. C, 115, pp. 18983-18990
  • M. Alimohammadi and Kristen A Fichthorn, 2011, "A force-field for the interaction of water with TiO2 surfaces", J. Phys. Chem. C, 115, pp. 24206-24214
  • D. A. Triplett, L. M. Dillenback, B. D. Smith, D. Hernandez Rodriguez, S. K. St. Angelo, P. Gonzalez, C. D. Keating and Kristen A Fichthorn, 2010, "Assembly of gold nanowires by sedimentation from suspension: Experiment and simulation", J. Phys. Chem. C, 114, pp. 7346-7355
  • Y. Tiwary and Kristen A Fichthorn, 2010, "Mechanisms of atomic diffusion on the flat, stepped, and facetted surfaces of Al(110)", Phys. Rev. B, 81, pp. 195421
  • H. Wu, A. Borhan and Kristen A Fichthorn, 2010, "Coarse-Grained Interaction of Fluids with Physically Patterned Solid Surfaces", J. Chem. Phys., 133, pp. 054704
  • J. D. Howe, P. Bhopale, Y. Tiwary and Kristen A Fichthorn, 2010, "Patterns in strained-layer heteroepitaxy: Beyond the Frenkel-Kontorova model", Phys. Rev. B, 81, pp. 121410(R)
  • H. Feng, J. Zhou, X. Lu and Kristen A Fichthorn, 2010, "Molecular dynamics simulations of the interfacial structure of alkali metal fluoride solutions", J. Chem. Phys., 133, pp. 061103
  • D. A. Triplett and Kristen A Fichthorn, 2010, "Entropic forces and directed alignment of hard squares in suspensions of rods and disks", J. Chem. Phys., 133, pp. 144910
  • K. E. Becker, M. H. Mignogna and Kristen A Fichthorn, 2009, "Accelerated molecular dynamics of temperature-programmed desorption", Phys. Rev. Lett., 102, pp. 046101
  • Kristen A Fichthorn, R. A. Miron, Y. Wang and Y. Tiwary, 2009, "Accelerated molecular dynamics of thin-film growth with the Bond-Boost method", J. Phys. Cond. Matt., 21, pp. 084212
  • H. Wu, A. Borhan and Kristen A Fichthorn, 2009, "Coarse-Grained Interaction of a Fluid with a Physically Patterned Solid Surface: Application to Nanodroplet Wetting", J. Low Temperature Phys., 157, pp. 277-295
  • M. Alimohammadi and Kristen A Fichthorn, 2009, "Molecular Dynamics Simulation of the Aggregation of Titanium Dioxide Nanocrystals: Preferential Alignment", Nano Letters, 9, pp. 4198-4203
  • Kristen A Fichthorn and Y. Qin, 2008, "Molecular dynamics simulation of the forces between colloidal nanoparticles in Lennard-Jones and n-decane solvent", Granular Matter, 10, pp. 105-111
  • D. A. Triplett and Kristen A Fichthorn, 2008, "Monte Carlo simulation of two-dimensional hard rectangles: confinement effects", Phys. Rev. E, 77, pp. 011707
  • Y. Tiwary and Kristen A Fichthorn, 2008, "Connector model for many-body interactions at surfaces from first principles", Physical Review B, 78, pp. 205418
  • M. L. Merrick and Kristen A Fichthorn, 2007, "A synchronous relaxation algorithm for parallel kinetic Monte Carlo simulations of thin film growth", Phys. Rev. E, 75, pp. 011606
  • Kristen A Fichthorn, K. E. Becker and R. A. Miron, 2007, "Molecular simulation of temperature-programmed desorption", Catalysis Today, 123, pp. 71-76
  • Y. Tiwary and Kristen A Fichthorn, 2007, "A first-principles study of the interactions between Al atoms on Al(110)", Phys. Rev. B, 75, pp. 235451
  • Y. Qin and Kristen A Fichthorn, 2007, "Molecular dynamics simulation of the forces between colloidal nanoparticles in n-decane solvent", J. Chem. Phys., 127, pp. 144911
  • Y. Qin and Kristen A Fichthorn, 2007, "Molecular dynamics simulation of the forces between colloidal nanoparticles in n-decane solvent", Virtual Journal of Nanoscience and Technology, 16, (18)
  • Y. Qin and Kristen A Fichthorn, 2006, "Solvation forces between colloidal nanoparticles: directed alignment", Physical Review E, 73, pp. 020401
  • Kristen A Fichthorn and Y. Qin, 2006, "Molecular dynamics simulation of colloidal nanoparticle forces", Ind. Eng. Chem. Res., 45, pp. 5477-5481
  • Y. Qin and Kristen A Fichthorn, 2006, "Solvophobicity at large and intermediate length scales: size, shape, and solvent effects", Physical Review E, 74, pp. 020401
  • H.-Y. Kim and Kristen A Fichthorn, 2006, "Molecular dynamics simulation of nanodroplet spreading enhanced by linear surfactants", Journal of Chemical Physics, 125, pp. 174708
  • K. E. Becker and Kristen A Fichthorn, 2006, "Accelerated molecular dynamics simulation of the thermal desorption of n-alkanes from the basal plane of graphite", Journal of Chemical Physics, 125, pp. 184706
  • H.-Y. Kim and Kristen A Fichthorn, 2005, "Molecular-dynamics simulation of amphiphilic dimers at a liquid-vapor interface", Journal of Chemical Physics, 122, pp. 034704
  • R. A. Miron and Kristen A Fichthorn, 2005, "Heteroepitaxial growth of Co/Cu(001): An accelerated molecular dynamics simulation study", Physical Review B, 72, pp. 035415
  • W. Luo and Kristen A Fichthorn, 2005, "A first-principles study of substrate-mediated interactions on a compressed Ag(111) surface", Physical Review B, 72, pp. 115433
  • M. L. Merrick and Kristen A Fichthorn, 2004, "Nanostructures in thin-film epitaxy: Exploring and exploiting substrate-mediated interactions", Molecular Simulation, 30, pp. 273-279
  • Kristen A Fichthorn and M. Scheffler, 2004, "Nanophysics - A step up to self-assembly", Nature, 429, pp. 617-618
  • R. A. Miron and Kristen A Fichthorn, 2004, "Multiple-time scale accelerated molecular dynamics: Addressing the small-barrier problem", Physical Review Letters, 93, pp. 138201
  • B. D. Smith, Kristen 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, pp. 657-670

Conference Proceedings

  • Kristen A Fichthorn and R. A. Miron, 2009, "Accelerated molecular-dynamics simulation of thin-film growth", Springer Proceedings in Physics, 123, pp. 7-16
  • Kristen A Fichthorn and Y. Qin, 2005, "Molecular-Dynamics Simulations of Forces Between Colloidal Nanoparticles", Nanotechnology and the Environment - Applications and Implications, 890, pp. p. 128

Research Projects

  • March 2016 - February 2021, "MIP: 2D Crystal Consortium (MIP-2DCC)," (Sponsor: NSF).
  • April 2015 - March 2020, "NRT-DESE: Computational Materials Education and Training - Bridging ab initio Methods and Applications (COMET)," (Sponsor: National Science Foundation).
  • October 2015 - March 2020, "NRT-DESE: Computational Materials Education and Training – Bridging Methods and Applications (CoMET) Supplement," (Sponsor: NSF).
  • October 2016 - July 2019, "MRI: Acquisition of High Performance Hybrid Computing Cluster to Advance Cyber-enabled Science and Education at Penn State," (Sponsor: NSF).
  • December 2016 - November 2018, "Forces, Crystallization, and Assembly in Nanoparticle Suspensions," (Sponsor: US Department of Energy).
  • December 2015 - October 2017, "NSF/CECAM School on Computational Materials Science From Basics to Applications," (Sponsor: CECAM).
  • January 2012 - July 2016, "Molecular-to-Colloidal Scale Modeling of Particle Surfaces," (Sponsor: Dow Chemical Company).
  • August 2013 - November 2016, "Forces, Crystallization, and Assembly in Nanoparticle Suspensions," (Sponsor: U.S. Department of Energy).

Honors and Awards

  • Fellow, American Physical Society, January 2010

Service

Service to Penn State:

  • Organizer, CoMET External Advisory Board Meeting, September 2016
  • Committee Member, Frontier Faculty Search Committee, September 2014 - May 2015
  • Chairperson, Head Search for Dept. of Chemical Engineering, September 2013 - May 2014
  • Committee Member, Materials Research Institute Director's Search, October 2013 - December 2014
  • Discussion LeaderWomen in Physics, January 2014 - January 2014
  • Member, Department of Chemical Engineering Faculty Search Committee, Penn State, Chemical Engineering Faculty Search, September 2016
  • Member, College of Engineering Promotion and Tenure Committee, Penn State, Promotion and Tenure Committee, October 2016

Service to External Organizations:

  • Co-Organizer, Computational Materials Science based on Density-Functional Theory: From Basics to Applications, CECAM, April 2015 - October 2017
  • Co-Organizer, Stochastic Processes on Complex High-Dimensional Energy Landscapes, Institute for Pure and Applied Math (IPAM) at UCLA, September 2015 - December 2017
  • Co-Organizer, Materials Research Society, May 2014 - January 2016
  • Chairperson, AIChE, November 2012 - November 2014
  • Chairperson, American Institute of Chemical Engineers, November 2013 - November 2014
 


 

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The Penn State Department of Chemical Engineering, established in 1948, is recognized as one of the largest and most influential chemical engineering departments in the nation.

The department is built upon the fundamentals of academic integrity, innovation in research, and commitment to the advancement of industry.

Department of Chemical Engineering

119 Greenberg Complex

The Pennsylvania State University

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Phone: 814-865-2574