Publications

Selected Publications

2018

  • Tao Wei*, et al., “ReaxFF MD simulations of peptide-grafted gold nanoparticles", (in prep.)
  • Tao Wei*, et al., “Atomistic simulations of crosslinked aromatic polyamide membrane for water desalination in the nonequilibrium steady-state”. (in prep.)​​​​
  • Tao Wei*, et al., “DNA self-assembling monolayer surfaces and its hybridization studied with atomistic simulations”. (in prep.)
  • Ivan Guerrero*, Enrique Gonz´alez-Tovar, Mart´ın Ch´avez-P´aez, Tao Wei, “Expansion and shrinkage of the electrical double layer in charge-asymmetric electrolytes. I. A non-linear Poisson-Boltzmann description”, Journal of Microscopic Fluid (submitted)
  • Nicholas P. van der Munnik, Md Symon Jahan Sajib, Melissa A. Moss, Tao Wei, Mark J. Uline*, “Determining the potential of mean force for Amyloid-β dimerization: combining self consistent field theory with molecular dynamics simulation”, Journal of Chemical Theory and Computation, 2018, 14 (5), 2696
  • Tony Yen, Xin Fu, Tao Wei, Roshan Nayak, Yuesong Si, Yu-Hwa Lo*, “Reversing Coffee-Ring Effect by Laser-Induced Differential Evaporation”, Scientific Reports 2018, 8, 3157.

2017

  • Md Symon Jahan Sajib, Mohammadreza Samieegohar, Tao Wei*, Katherine Shing*, "Atomic-level simulation study of n-hexane pyrolysis on silicon carbide surfaces", Langmuir, 2017, 33 (42), 11102-11108 (Invited Featured Article).
  • Mohammadreza Samieegohar, Heng Ma, Feng Sha, Md Symon Jahan Sajib, G. Iván Guerrero-García, Tao Wei*, “Understanding the interfacial behavior of lysozyme on Au (111) surfaces with multiscale simulations”. Applied Physics Letters, 2017, 110 (7), 073703.

2016

  • Tiantian Zhang, Tao Wei, Yuanyuan Han, Heng Ma, Mohammadreza Samieegohar, Ping-Wei Chen, Ian Lian, Yu-Hwa Lo*, "Protein-ligand interaction detection with a novel method of transient induced molecular electronic spectroscopy (TIMES): experimental and theoretical studies", ACS Central Science, 2016, 2 (11), 834. (Journal Featured Article) [​​​Media Highlights (NSF, NSF/Xsede, etc)] (Impact Factor: 7.939)​
  • Tao Wei*, Heng Ma, Aiichiro Nakano*, “Decaheme cytochrome MtrF adsorption and electron transfer on gold surface”. Journal of Physical Chemistry, Letters, 2016, 7, 929-936. [​Media Highlights (NSF, NSF/Xsede, etc)] (Impact Factor: 9.353)
  • Tao Wei*, Lin Zhang*, Haiyang Zhao, Heng Ma, Md Symon Jahan Sajib, Hua Jiang, Sohail Murad*, "Aromatic Polyamide Reverse Osmosis Membrane: An Atomistic Molecular Dynamic Simulation”, Journal of Physical Chemistry, B, 2016, 120, 10311-10318. [​Media Highlights (NSF, NSF/Xsede, etc)]
  • C. Masato Nakano, Erick Moen, Hye Suk Byun, Heng Ma, Bradley Newman, Alexander McDowell, Tao Wei*, and Mohamed Y. El-Naggar*, “iBET: immersive visualization of biological electron-transfer dynamics”, Journal of Molecular Graphics and Modelling, 2016, 65, 94-99.

2015

  • Tao Wei*, Md Symon Jahan Sajib, Mohammadreza Samieegohar, Heng Ma, Katherine Shing*, “Self-assembled monolayers of azobenzene derivative on silica and their interactions with lysozyme”, Langmuir, 2015, 31 (50), 13543-13552.
  • C. Masato Nakano, Md Symon Jahan Sajib, Mohammadreza Samieegohar, Tao Wei*, “Field-induced stacking transition of biofunctionalized trilayer graphene”. Applied Physics Letters, 2015, 108, 051601.
  • Yubiao Niu, Tiefan Huang, Zhijun Zhou, Guohua Xu, Lin Zhang*, Tao Wei, “Formation of cyclodextrin monolayer through a host-guest interaction with tailor-made phenyltriethoxysilane self-assembled monolayer”, Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2015, 470: 224-229.
  • Masato Nakano, Heng Ma, Tao Wei*, “Study of lysozyme mobility and binding free energy during adsorption on a graphene Surface”, Applied Physics Letters, 2015, 106, 153701-153704.
  • C. Masato Nakano, Hye Suk Byun, Heng Ma, Tao Wei*, Mohamed Y. El-Naggar*, “A framework for stochastic simulations and visualization of biological electron-transfer dynamics”, Computer Physics Communication, 2015, 193, 1-9. (impact factor: 3.936)

2014 & Prior Years

  • Tao Wei*, Tiefan Huang, Baofu Qiao, Mo Zhang, Heng Ma, Lin Zhang, “Structures, Dynamics and Water Permeation Free Energy across Bilayers of Lipid A and its Analog Studied with Molecular Dynamics Simulation”, Journal of Physical Chemistry, B, 2014, 118, 13202−13209.
  • Tao Wei, Marcelo A. Carignano, Igal Szleifer, “Molecular Dynamics Simulation of Lysozyme Adsorption/Desorption on Hydrophobic Surfaces”, Journal of Physical Chemistry, B, 2012, 116 (34), 10189-10194.
  • Tao Wei, Marcelo A. Carignano, Igal Szleifer, “Lysozyme Adsorption on Polyethylene Surfaces: Why are Long Time Simulations Needed?”, Langmuir, 2011, 27(19), 12074–12081.
  • Tao Wei, Shengjing Mu, Aiichiro Nakano, Katherine Shing, “A Hybrid Multi-loop Genetic-Algorithm/Simplex/ Spatial-Grid Method for Locating the Optimum Orientation of an Adsorbed Protein on a Solid Surface”, Computer Physics Communication, 2009, 180 (5), 669-674.
  • Tao Wei, Sarawut Kaewtathip, Katherine Shing, “Buffer Effect on Protein Adsorption at Liquid/Solid Interface”, Journal of Physical Chemistry, C, 2009, 113 (6), 2053-2062. (Invited Article)
  • Hongbin Lu, Hongbin Shen, Zhenlun. Song, Katherine Shing, Tao Wei, and Steven Nutt, “Rodlike silicate-epoxy nanocomposites”, Macromolecular Rapid Communications, 2005, 26 (18), 1445-1450.
  • Xiaoyan Ji, Dongliang Chen, Tao Wei, Xiaohua Lu, Yanru Wang, Jun Shi, "Determination of dissolution kinetics of K2SO4 crystal with ion selective electrode", Chemical Engineering Science, 2001, 56 (24), 7017-7024.

Selected Conference Proceedings

2018

    Tao Wei, “Silicon Carbide Surfaces for Pyrolysis Studied with ReaxFF MD Simulations”, ACS Spring National Meeting, New Orleans, 2018

2017

  • Md Symon Jahan Sajib, Tao Wei, “A Non-Equilibrium Molecular Dynamics (NEMD) Simulation of the Crosslinked Polyamide Membranein Water Desalination”, AICHE Fall National Meeting, Minneapolis, 2017.
  • Nicholas P. van der Munnik, Kathleen Mingle, Tao Wei, Jochen Lauterbach, Mark J. Uline, Melissa A. Moss, “Polyacid-Functionalized Gold Nanoparticles As an Amyloid-β Inhibitor Platform”, AICHE Fall National Meeting, Minneapolis, 2017.

2016

  • Heng Ma, Tao Wei, “Study of ion behavior, morphology and hybridization on DNA self assemble membrane via molecular dynamics” AICHE Fall National Meeting, San Francisco, 2016.
  • Md Symon Jahan Sajib, Tao Wei, “Molecular simulations of reverse osmosis aromatic polyamide membrane: mechanical properties, desalination, crosslinking degree and monomers’ isomer”, AICHE Fall National Meeting, San Francisco, 2016.
  • Mohammadreza Samieegohar, Tao Wei, “Protein interfacial behavior studied with multiscale simulations” AICHE Fall National Meeting, San Francisco, 2016.
  • Nicholas P. van der Munnik, Symon Sajib, Tao Wei, Melissa A. Moss, Mark J. Uline, “Statistical thermodynamic modeling of early Amyloid-β oligomer formation: explicit and implicit incorporation of hydrogen bonding in a self-consistent field framework”, AICHE Fall National Meeting, San Francisco, 2016.
  • Tao Wei, "Biohybrid of Multi-heme Cytochrome and Surfaces of Au and Graphene: Protein Adsorption and Electron Transfer", ACS Fall National Meeting, Philadelphia, 2016.
  • Mohammadreza Samieegohar, Tao Wei, “Multiscale simulation of proteins’ motion in a microchannel”, AIChE Spring National Meeting, Houston, 2016.
  • Tiantian Zhang, Heng Ma, Ian Lian, Tao Wei, Yu-Hwa Lo, “Development of transient induced Molecular Electronic Spectroscopy (TIMES) for protein-ligand interactions”, ACS Spring National Meeting, San Diego, 2016. (Best ACS Presentation Award)
  • Heng Ma, Md. Symon Sajib, Tao Wei, “Adsorption and electron transfer of deca-heme cytochrome (MtrF) studied with atomistic simulations and kinetic Monte Carlo simulation”, ACS Spring National Meeting, San Diego, 2016.
  • Hye Suk Byun, , C. Masato Nakano, Heng Ma, Tao Wei, Mohamed Y. El-Naggar, “Divide-conquer-recombine kinetic Monte Carlo simulations of electron transfer in the extracellular redox network of Shewanella oneidensis MR-1”, Biophysical Society Spring Meeting, Los Angeles, 2016.

2015

  • Heng Ma, C. Masato Nakano, Hye Suk Byun, Mohamed Y. El-Naggar, Tao Wei, “Adsorption and Electron Transfer of Bacterial Decaheme Cytochrome Mtrf on Gold Surface Studied with Atomistic Molecular Dynamics Simulation, Free Energy Computation and Kinetic Monte Carlo Simulation”, AIChE Fall National Meeting, Salt Lake City, 2015.
  • Mohammadreza Samieegohar, Tao Wei, Ian Lian, Liangbiao Chen, “The Fluidization and Adsorption of Soft Particles Studied with Hybrid Element Method and Fluid Dynamics” AIChE Fall National Meeting, Salt Lake City, 2015.
  • Nicholas P. van der Munnik, Tao Wei, Melissa A. Moss, Mark J. Uline, “Statistical Thermodynamics of Amyloid-β Oligomerization” AIChE Fall National Meeting, Salt Lake City, 2015.
  • Heng Ma, Ian Lian, Tao Wei, “DNA Hybridization on Silica Surface for Gene Chip Design Studied with Molecular Dynamics Simulations”, AIChE Spring National Meeting, Austin, 2015.
  • Symon Sajib, Tao Wei, Katherine Shing, “Lysozyme Adsorption and Desorption on the Azobenzene Self-Assembling Surfaces Studied with Molecular Dynamics Simulations”, AIChE Spring National Meeting, Austin, 2015.
  • Heng Ma, Tao Wei, “Structures, Dynamics, and Water Permeation Free Energy Across Bilayers of Lipid a and Its Analog Studied with Molecular Dynamics Simulation”, AIChE Spring National Meeting, Austin, 2015.
  • Tao Wei, Katherine Shing, “Interactions of Lysozyme and Azobenzene Derivatives in the Solution and on a Surface”, APS Spring National Meeting, San Antonio, Spring 2015.

2014 & Prior Years

  • Heng Ma, Haiyang Zhao, Lin Zhang, Tao Wei, “Atomistic Modeling of Cross-Linked Polyamide/Graphene and Polyamide/Graphene Oxide Composites Reverse Osmosis Membrane”, AIChE Fall National Meeting, Atlanta, 2014.
  • Haiyang Zhao, Tao Wei, Lin Zhang, “Water permeability of polyamide/graphene and polyamide/graphene oxide composites reverse osmosis membrane studied with atomistic simulations”, ACS Fall National Meeting, San Francisco, 2014. ​
  • Tao Wei, Robert Riggleman, “Phase Behavior of Rod-Coil Block Copolymers in the Melt and At Fluid Interfaces”, AIChE Fall National Meeting, San Francisco, 2013.
  • Tao Wei, Robert Riggleman, “Phase Behaviors of Rod-Coil Block Copolymer in Three Dimension Studied by Monte Carlo Simulations”, APS Spring National Meeting, Baltimore, 2013.
  • Tao Wei, Mo Zhang, Lin Zhang, “Atomistic Modeling of Lipid A and Its Analogue Supramolecular Bilayer Assembly in Solution”, ACS Spring National Meeting, Philadelphia, 2012.
  • Feng Sha, Ying Wei, Tao Wei, “Parallel molecular dynamics simulatio of lysozyme hydration on IBM blade center cluster”, Proceeding of IEEE International Conference on Intelligent Computing and Intelligent Systems, 2010, 2, 479-482.
  • Tao Wei, Marcelo A. Carignano, Igal Szleifer, “Hydration and Structrual Deformation of Lysozyme upon Adsorption on a Polyethylene Surface Studied by Molecular Dynamics Simulation”, ACS Spring National Meeting, Anaheim, 2011.
  • Tao Wei, Wei Chen, “Non-equilibrium Molecular Dynamics Simulation Study of the Transport of Pure CO2 and CO2/CH4 Mixture through Nanopore the Framework of Zeolites (MFI and LTA) and Metal-Organic Frameworks (Cu-BTC)”, ACS Spring National Meeting, San Francisco, 2010.
  • Tao Wei, Shengjing Mu, Aiichiro Nakano, Katherine Shing, “Locating Optimum Orientations of Adsorbed Protein on a Solid Surface using a Hybrid Genetic Algorithm and Spatial Grid Method”, AICHE Spring National Meeting, New Orleans, 2008.
  • Tao Wei, Sarawut Kaewtathip, Katherine Shing, “Buffer Effect on Protein Adsorption on Solid Surfaces”, ACS Spring National Meeting, New Orleans, 2008.

Recent Invited Talks

  • Tao Wei, "Study of Interfacial Phenomena for Applications in the Development of Ceramic Materials and Biotechnologies", Department of Mechanical & Aerospace Engineering at George Washington University, Feb. 2018.
  • Tao Wei, “Study of Protein Interfacial Phenomena and its Applications in Biotechnology”, National Forum of the Functional Nano-materials and Interface, Su Zhou, China, 2017.
  • Tao Wei, “Study of Biointerfacial Phenomena for Applications in Functional Materials and Biotechnologies”, Biomedical Engineering Department, Southeast University, China, Dec. 2017.
  • Tao Wei, “Studies of Interfacial Phenomena for Applications in Biotechnologies and Water Treatment”, Physics Department, Trinity University, Texas, February, 2017
  • Tao Wei, “Protein Interfacial Phenomena (Adsorption, Electron Transfer and the Induced Surface Polarization) with Mutiscale Simulations”, Institute of Physics, the Autonomous University of San Luis Potosí, México, October 2016.
  • Tao Wei, “Molecular simulations of bio-interfacial phenomena for functional materials design”, ENN Energy Research Institute, China, January 2016.
  • Tao Wei, “Computer simulations of bio-interface for applications in sustainable energy”, Department of Chemical and Biological Engineering, Zhejiang University, China, January 2016.

Student Theses and Dissertations

  • Md Symon Jahan Sajib, PhD Dissertation, November, 2017, "Atom-level simulation study of interfacial interactions: self-assembling monolayer surfaces, silicon carbide ceramic materials and polymer membrane"
  • Tejus Mane, Master Thesis, July, 2017, "Understanding Teracycline Stricture's Role in Promoting Anti-inflammatory Response Using Atomistic Simulation, Docking Analysis and Creative Synthesis"
  • Mohammadreza Samieegohar, PhD Dissertation, July 2017, "Molecular Understanding of Biointerfacial Behavior for Biosensing and High-Temperature Interfacial Chemical Reactions in Pyrolysis"
  • Heng Ma, PhD Dissertation, July, 2017, "Biointerfacial Phenomena: Water Permeation, Protein adsorption, Electron Transfer and DNA Hybridization"
  • Mohammadreza Samieegohar, Master Thesis, Dec. 2015, “Multiscale Modeling and Simulation of Proteins Motion in the Microchannel”

News

Thomas Brings Home a Win from 2018 Annual AIChE Meeting

Mon, December 10, 2018

Chemical Engineering Junior Jamaka Thomas won second place in the Food, Pharmaceutical and Biotechnology category at the 2018 Annual AIChE Meeting for her research submission titled: “Enrichment of Oat Protein by Means of Gravity and Electrostatic Forces.” Thomas co-authored her submission with Chemical Engineering Graduate Student Dinara Konakbayeva.Read More >>

Assistant Professor Patrick Ymele-Leki Mentors Postdoctoral Researcher and 2018 Research Week Winner

Fri, April 20, 2018

Chemical Engineering postdoctoral researcher Jyothirmai Simhadri was announced as the Post Doc/Resident/Fellow/Research Associate winner in the Physical Sciences and Engineering category for her research submission titled: "Development of Shewanella Oneidensis MR-1 Biofilms for Iodate Reduction in Groundwater". Read More >>

Events

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