Publications

Journal Papers

  1. M Aryanpour, N Rafiefard, SH Hosseini-Shokouh, S Fardindoost, A Iraji zad, "Computational investigation of gas detection and selectivity on TiS 3 nanoflakes supported by experimental evidence", Physical Chemistry Chemical Physics 20 (39), 25458-25466, 2018.
  2. KE Thomas-alyea, M Aryanpour, "Electrode containing both anion-absorbing and cation-absorbing active materials", Journal of The Electrochemical Society 164 (1), A6017-A6025, 2017.
  3. M Aryanpour, LJ Miara, YG Ryu, "Staging and In-Plane Superstructures Formed in Layered NaMO2 {M= Sc, Ti, V, Cr, Mn} during Na De-Intercalation: A Computational Study", Journal of The Electrochemical Society 162 (4), A511-A519, 2015.
  4. M Aryanpour, "Computational Study of Site-Specific Correlations among Oxygen Reduction Intermediates on Pd3Y (111)", Journal of Advanced Catalysis Science and Technology 1, 1-9, 2014, PDF
  5. M Aryanpour, A Khetan, H Pitsch, "Activity descriptor for catalytic reactions on doped cerium oxide", ACS Catalysis 3 (6), 1253-1262, 2013.
  6. JD Kubicki, M Aryanpour, L Kabalan, Q Zhu, "Quantum mechanical calculations on FeOH nanoparticles", Geoderma 189, 236-242, 2012.
  7. JD Kubicki, KW Paul, L Kabalan, Q Zhu, MK Mrozik, M Aryanpour, AM Pierre-Louis, DR Strongin, "ATR FTIR and density functional theory study of the structures, energetics, and vibrational spectra of phosphate adsorbed onto goethite", Langmuir 28 (41), 14573-14587, 2012.
  8. W Li, R Harrington, Y Tang, JD Kubicki,M Aryanpour, RJ Reeder, JB Parise, BL Phillips, "Differential pair distribution function study of the structure of arsenate adsorbed on nanocrystalline γ-alumina", Environmental science & technology 45 (22), 9687-9692, 2011.
  9. E Bazilevskaya, DD Archibald, M Aryanpour, JD Kubicki, CE Martinez, "Aluminum coprecipitates with Fe (hydr) oxides: Does isomorphous substitution of Al3+ for Fe3+ in goethite occur?", Geochimica et Cosmochimica Acta 75 (16), 4667-4683, 2011.
  10. M Aryanpour, ACT Van Duin, JD Kubicki, "Development of a reactive force field for iron− oxyhydroxide systems", The Journal of Physical Chemistry A 114 (21), 6298-6307, 2010.
  11. M Aryanpour, R Hoffmann, FJ DiSalvo,"Tungsten-doped titanium dioxide in the rutile structure: theoretical considerations", Chemistry of Materials 21 (8), 1627-1635, 2009.
  12. V Rai, M Aryanpour, H Pitsch, "First-principles analysis of oxygen-containing adsorbates formed from the electrochemical discharge of water on Pt (111)", The Journal of Physical Chemistry C 112 (26), 9760-9768, 2008.
  13. S Walch, A Dhanda, M Aryanpour, H Pitsch, "Mechanism of molecular oxygen reduction at the cathode of a PEM fuel cell: non-electrochemical reactions on catalytic Pt particles", The Journal of Physical Chemistry C 112 (22), 8464-8475, 2008.
  14.  M Aryanpour, A Dhanda, H Pitsch, "An algorithm for mass matrix calculation of internally constrained molecular geometries", The Journal of chemical physics 128 (4), 044113, 2008.
  15. M Aryanpour, V Rai, H Pitsch, "Convergent iterative constrained variation algorithm for calculation of electron-transfer transition states", Journal of The Electrochemical Society 153 (3), E52-E57, 2006.
  16. M Aryanpour, M Ghorashi, "Load carrying capacity of circular and annular plates using an arbitrary yield criterion", Computers & structures 80 (23), 1757-1762, 2002.
  17.  A Meghdari, M Aryanpour, "Dynamic Modeling and Analysis of the Human Jumping Process", Volume 37, Issue 1, pp 97-115, 2003.
  18. M Aryanpour, M Ghorashi, "Heave and pitch motions of a ship due to moving masses and forces", Journal of sound and vibration 241 (2), 185-195, 2001.
  19. M Aryanpour, M Ghorashi, "COMMENTS ON -- An exact solution for a simplified model of the heave and pitch motions of a ship hull due to a moving load and a comparison with some experimental results", Journal of sound and vibration 5 (227), 1119-1120, 1999.

Patents

  1. M Aryanpour, Y-G Ryu, Y Wang, "High capacity sodium-ion battery positive electrode material", US Patent App. 15/866,040, 2018, PDF
  2. M Aryanpour, Y Wang, "High performance negative electrode active materials for sodium ion batteries", US Patent App. 15/833,218, 2018, PDF
  3. RW Ashcraft, M Aryanpour, LJ Miara, "Heterogeneous electrical energy storage system", US Patent App. 15/428,018, 2018, PDF
  4. KE Thomas-alyea, M Aryanpour, JJ Cho, "Electrode containing both anion-absorbing and cation-absorbing active materials", US Patent App. 15/335,815, 2017, PDF
  5. M Aryanpour, Y-G Ryu, "Computationally screening the stability of battery electrode materials with mixtures of redox couple elements", US Patent App. 14/161,440, 2015, PDF
  6. L Miara, M Aryanpour, HS Lee, "Computing system with high-throughput topical analysis for solid state electrolyte mechanism and method of operation thereof", US Patent App. 13/893,218, 2013, PDF

Conferences

  1. M Aryanpour, RW Ashcraft, LJ Miara, "Battery Cost Reduction through Design of a Multi-Chemistry Pack", 18th International Meeting on Lithium Batteries: IMLB 2016, 644-644, Chicago, Illinois, USA, 2016
  2. M Aryanpour, HS Lee, "Atomic Re-Arrangements and Energetics of Selected TM-Oxides Caused by an Na-Vacancy", 223rd Electrochemical Society Meeting, Toronto, Canada, 2013, PDF
  3. L Miara, M Aryanpour, SP Ong, Y Mo, G Ceder, HS Lee, "Topological Analysis of Lithium Migration Paths: Application to Solid Electrolytes", Electrochemical Society Meeting, Honolulu, 812-812, 2012, PDF
  4. M Aryanpour, V Viswanathan, H Pitsch, "Consistent kinetic and thermodynamic calculations for catalytic electron-transfer reactions" , 241st American Chemical Society Meeting, Anaheim, California, USA, 2011.
  5. JD Kubicki, M Aryanpour, "Quantum mechanical calculations on nanoparticles based on the ferrihydrite and goethite crystal structures", 237th American Chemical Society Meeting, Salt Lake City, Utah, USA, 2009.
  6. M Aryanpour, ACT Van Duin, JD Kubicki, "A molecular level approach to nucleation and growth of iron oxyhydroxide nanoparticles", 237th American Chemical Society Meeting, Salt Lake City, Utah, USA, 2009.
  7. V Rai, M Aryanpour, H Pitsch, "Adlayer Structure on Pt (111): A First-Principles Study of the Water Discharge Mechanism", 214th Electrochemical Society Meeting, 2899-2899, 2008, PDF
  8. V Rai, M Aryanpour, H Pitsch, "A First-Principles Approach for Quantification of Potential-Dependent Adsorbate Interactions: Application to Water Discharge Mechanism on Platinum (111)", 212th Electrochemical Society Meeting, 524-524, 2007, PDF
  9. M Aryanpour, V Rai, H Pitsch, "Potential-Dependent Activation Energy Calculations by Second Order Gradient Method", 208th Electrochemical Society Meeting, 1260-1260, 2006, PDF
  10. V Rai, A Bradley, M Aryanpour, A Dhanda, H Pitsch, "Towards a Multiscale Model of PEM Fuel Cell Electrochemistry Using Dynamic Monte Carlo Simulations", 208th Electrochemical Society Meeting, 1227-1227, 2006, PDF
  11. M Aryanpour, V Rai, H Pitsch, "Effect of Adsorbent Interactions in Electrochemical Reactions in PEM Fuel Cells", 1232-1232, 2006, PDF
  12. A Meghdari, M Aryanpour, "Dynamical Modeling and Analysis of the Human Jumping Process", ASME 2002 International Mechanical Engineering Congress and Exposition, 453-461, 2002.

     

Book

Ab-Initio Modeling of Electrochemistry: Application to Proton-Exchange-Membrane, VDM Verlag, 2008

Ab-Initio Modelling of Electrochemistry is a monograph on the application of quantum computations in modeling electron transfer reactions at catalytic surfaces. The book starts with an introduction on fuel cells, and subsequently presents the elements of computational chemistry derived from the fundamental quantum mechanical equations. The concise derivations and explanations provide the reader with necessary knowledge about quantum calculations to follow the rest of the book without consulting textbooks on computational chemistry. The same approach is adopted to present the theory of electron transfer reactions. A new numerical algorithm is developed that accelerates the calculations and makes studying large system a feasible task. Activation energies for elementary steps in PEM fuel cells, as well as the effect of interactions are computed using programs VOLMER05 and Gaussian. A harmonic model is then used to calculate the pre-exponential factors of elementary steps.

Theses

    Ph.D. "Ab-Initio Modeling of Electrochemistry in PEM Fuel Cells", Department of Mechanical Engineering, Stanford University, USA,  2007.
    M.Sc. "Dynamic Modeling and Analysis of the Human Jumping Process", Department of Mechanical Engineering, Sharif University of Technology, Iran,  2002.
    B.Sc. "Heave and Pitch Motions of a Ship due to Moving Masses and Forces", Department of Mechanical Engineering, Sharif University of Technology, Iran, 2000.