twei's picture
Tao
Wei

Contact

Office: 
2005 LK Downing Hall
Phone: 
(202) 806-4793
Email: 
tao.wei@howard.edu

Faculty Details

Rank: 
Assistant Professor
Education: 

PhD, 2008, Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angles, California

Specialty: 

Bio-Nano interface, Computational Physics and Chemistry, Biotechnologies, Functional Materials Design

Research: 

My lab focuses on fundamental studies of interfacial phenomena (adsorption, docking, charge transfer, self-assembling and complex gas-surface or liquid-surface chemical reactions) for the purpose of developing functional materials and biotechnologies to tackle challenges in health, energy and environment. To achieve process-structure-function design, we combine our house-developed multiscale simulation framework (quantum, atomistic, mesoscopic and continuum scales) with theories (Statistical Mechanics and quantum) and experiments at the interface between chemistry, physics and biology. Based on the fundamental studies, my lab is working on four specific areas: 1) biomaterials (peptide mimics/proteins, DNA/RNA/nucleic acids and lipids) and biotechniques (biosensors, drug delivery, bioremediation and bioenergy); 2) polymer-nanoparticle composite materials for water treatment and semiconducting polymers for polymer photovoltaics; 3) low-dimensional or nanoporous materials (such as graphene sheets, CNT, zeolites and MOFs) for biosensing, energy and pollution control (water/air); 4) materials at severe conditions (such as high temperature and high pressure) for energy applications.

More details about my research projects can be found at the external website [ taoweilab ]

Subjects Taught: 

Thermodynamics
Transport Phenomena
Statistical Mechanics and Molecular Simulations
Soft Matter Modeling and Simulations
Materials Modeling and Simulations

Detailed Information

About Me: 

Dr. Tao Wei obtained his Phd from the University of Southern California in Chemical Engineering and Materials Science. He is a member of AICHE, APS, ACS and a senior member of Sigma Xi. Dr. Wei has chaired / co-chaired multiple AICHE conference sessions and served as a reviewer for various journals of ACS and AIP. Dr Wei has also served the Doctoral and Master’s Committees for over 33 graduate students. Two PhDs and two masters have been graduated from Dr. Wei's group since 2013. His research focuses on bio- and nano- materials by using the combination of multiscale simulations, theory and experiments.

Appointments and Affiliations

2017-Present, Assistant Professor of Chemical Engineering, Howard University, Washington, DC
2013-2017, Assistant Professor of Chemical Engineering, Lamar University, Beaumont, TX
2012-2013, Postdoctoral Fellow, Chemical Engineering Department, University of Pennsylvania, Philadelphia, PA
2010 - 2012, Postdoctoral Fellow, Materials Science Research Center and Biomedical Engineering Department, Northwestern University, Evanston, IL

Awards, Honors, and Distinctions

2015-2017, NSF/XSEDE Award (PI)
2017, NSF-MRI grant (co-PI)
2017, Media highlight about the project of early cancer detection on Texas Advanced Computing Center (TACC), June, 2017. "Diagnosing Biomarkers in the Bloodstream with a Microscopic Lab-on-a-Chip" [Full Report]
2017, Named "Jack Gill Foundation Fellow" by Jack Gill Foundation
2017, Awarded "Faculty Fellowship" at Lamar University for outstanding research
2016, Media highlights about research projects about interfacial phenomena (Biosensing, Polymer Membrane and Biointerfacial Electron Transfer) (nsf.org (11/30); xsede.org (11/29); tacc.utexas.edu (11/29); phys.org (11/30); physnews.com (11/30); eurekAlert.org (11/29); hitechdays.com (12/01); headlines-news.com (12/02); sciencedaily.com (12/02); scifeeds.com (11/30); follownews.com (11/30); eurekalert.org (11/29); technobahn.com (11/29); technology.org (12/28); sciencenewsline.org (11/30)): "Deep Insights From Surface Reactions". [Full Report]
2016, Grant from Jack Gill Foundation (PI)
2015-2016, Higher Education Assistance Funds (HEAF) by University of Texas System (PI)

Representative Publications

(18) Sajib MSJ, Samieegohar M, Wei T* (corresponding author), Shing K* “Atomic-level simulation study of n-hexane pyrolysis on silicon carbide surfaces”. Langmuir (Accepted), 2017 (DOI: 10.1021/acs.langmuir.7b03102) (Journal Featured Article)
(17) Samieegohar M, Ma H, Sha F, Sajib MSJ, Guerrero I, Wei T* (corresponding author), “Understanding the interfacial behavior of lysozyme on Au (111) surfaces with multiscale simulations”. Applied Physics Letters, 110 (7), 073703, 2017.
(16) Zhang T, Wei T, Han Y, Ma H, Samieegohar M, Chen PW, Lian I, Lo YH, "Transient induced molecular electronic spectroscopy (TIMES) for protein-ligand interaction detection: experimental and theoretical studies", ACS Central Science, 2 (11), 834, 2016. (Journal Featured Article) (Media Highlights) (Impact Factor: 7.939)​
(15) Wei T* (corresponding author), Ma H, Nakano A*, “Decaheme cytochrome MtrF adsorption and electron transfer on gold surface”. Journal of Physical Chemistry Letters, 7, 929, 2016. (Media Highlights) (Impact Factor: 9.353)
(14) Wei T* (corresponding author), Zhang L, Zhao H, Ma H, Murad S*, "Aromatic polyamide reverse osmosis membrane: an atomistic molecular dynamic simulation” Journal of Physical Chemistry B, 120, 10311, 2016. (Media Highlights)
(13) Nakano CM, Moen E, Byun HS, Ma H, Newman B, McDowell A, Wei T* (corresponding author), and Mohamed Y. El-Naggar*, “iBET: immersive visualization of biological electron-transfer dynamics”, Journal of Molecular Graphics and Modelling, 65, 94, 2016.
(12) Wei T* (corresponding author), Sajib MSJ, Samieegohar M, Ma H, Shing K*, “Self-assembled monolayers of azobenzene derivative on silica and their interactions with lysozyme”, Langmuir, 31 (50), 13543, 2015.
(11) Nakano CM, Sajib MSJ, Samieegohar M, Wei T* (corresponding author), “Field-induced stacking transition of biofunctionalized trilayer graphene”. Applied Physics Letters, 108, 051601, 2015.
(10) Nakano CM, Ma H, Wei T* (corresponding author), “Study of lysozyme mobility and binding free energy during adsorption on a graphene surface”, Applied Physics Letters, 106, 153701, 2015.
(9) Niu Y, Huang T, Zhou Z, Xu G, Zhang L, Wei T, “Formation of cyclodextrin monolayer through a host-guest interaction with tailor-made phenyltriethoxysilane self-assembled monolayer”, Colloids and Surfaces A, 470, 224, 2015.
(8) Nakano CM, Byun HS, Ma H, Wei T* (corresponding author), Mohamed Y. El-Naggar, “A framework for stochastic simulations and visualization of biological electron-transfer dynamics”, Computer Physics Communications, 193, 1, 2015.
(7) Wei T* (corresponding author), Huang T, Qiao B, Zhang M, Ma H, Zhang L, “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, 118, 13202, 2014.
(6) Wei T, Carignano MA, Szleifer I, “Molecular dynamics simulation of lysozyme adsorption/desorption on hydrophobic surfaces”, Journal of Physical Chemistry B, 116 (34), 10189, 2012.
(5) Wei T, Carignano MA, Szleifer I, “Lysozyme adsorption on polyethylene surfaces: why are long time simulations needed?”, Langmuir, 27(19), 12074, 2011.
(4) Wei T, Kaewtathip S, Shing K, “Buffer effect on protein adsorption at liquid/solid interface”, Journal of Physical Chemistry C, 113 (6), 2053, 2009.
(3) Wei T, Mu S, Nakano A, Shing K, “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 Communications, 180 (5), 669, 2009.
(2) Lu H, Shen H, Song Z, Shing K, Wei T, Steven Nutt, “Rodlike silicate-epoxy nanocomposites”, Macromolecular Rapid Communications, 26 (18), 1445, 2005.
(1) Ji X, Chen D, Wei T, Lu X, Wang Y, Shi J, "Determination of dissolution kinetics of K2SO4 crystal with ion selective electrode", Chemical Engineering Science, 56 (24), 7017-7024, 2001.

Conference Presentations

(28) Sajib MSJ, Wei T “A Non-Equilibrium Molecular Dynamics (NEMD) Simulation of the Crosslinked Polyamide Membranein Water Desalination”, AICHE Fall National Meeting, Minneapolis, 2017.
(27) Sajib MSJ, Wei T “Molecular simulations of reverse osmosis aromatic polyamide membrane: mechanical properties, desalination, crosslinking degree and monomers’ isomer”, AICHE Fall National Meeting, San Francisco, 2016.
(26) Ma H, Wei T “Study of ion behavior, morphology and hybridization on DNA self assemble membrane via molecular dynamics” AICHE Fall National Meeting, San Francisco, 2016.
(25) van der Munnik NP, Sajib S, Wei T, Moss MA, Uline MJ “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.
(24) Samieegohar M, Wei T, “Protein interfacial behavior studied with multiscale simulations”, AICHE Fall National Meeting, San Francisco, 2016.
(23) Wei T, "Biohybrid of multi-heme Cytochrome and surfaces of Au and graphene: protein adsorption and electron transfer", ACS Fall National Meeting, Philadelphia, 2016.
(22) Samieegohar M, Wei T, “Multiscale simulation of proteins’ motion in a microchannel”, AIChE Spring National Meeting, Houston, 2016.
(21) Zhang T, Ma H, Lian I, Wei T, Lo YH, “Development of transient induced Molecular Electronic Spectroscopy (TIMES) for protein-ligand interactions”, ACS Spring National Meeting, San Diego, 2016. (Best Presentation Award in 251th ACS conference)
(20) Ma H, Md. Sajib S, Wei T, “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.
(19) Byun HS, Nakano CM, Ma H, Wei T, 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.
(18) Ma H, Nakano CM, Byun HS, El-Naggar MY, Wei T, “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.
(17) Samieegohar M, Wei T, Lian I, Chen L, “The fluidization and adsorption of soft particles studied with hybrid element method and fluid dynamics”, AIChE Fall National Meeting, Salt Lake City, 2015.
(16) van der Munnik NP, Wei T, Moss MA, Uline MJ, “Statistical thermodynamics of Amyloid-β Oligomerization”, AIChE Fall National Meeting, Salt Lake City, 2015.
(15) Ma H, Lian I, Wei T, “DNA Hybridization on silica surface for gene chip design studied with molecular dynamics simulations”, AIChE Spring National Meeting, Austin, 2015.
(14) Sajib S, Wei T, Shing K, “Lysozyme adsorption and desorption on the azobenzene self-assembling surfaces studied with molecular dynamics simulations”, AIChE Spring National Meeting, Austin, 2015.
(13) Ma H, Wei T, “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.
(12) Wei T, Shing K, “Interactions of lysozyme and azobenzene derivatives in the solution and on a surface”, APS Spring National Meeting, San Antonio, Spring 2015.
(11) Ma H, Zhao H, Zhang L, Wei T, “Atomistic modeling of cross-linked polyamide/graphene and polyamide/graphene oxide composites reverse osmosis membrane”, AIChE Fall National Meeting, Atlanta, 2014.
(10) Zhao H, Wei T, Zhang L, “Water permeability of polyamide/graphene and polyamide/graphene oxide composites reverse osmosis membrane studied with atomistic simulations”,ACS Fall National Meeting, San Francisco, 2014.
(9) Wei T, Riggleman R, “Phase behavior of rod-coil block copolymers in the melt and at fluid interfaces”, AIChE Fall National Meeting, San Francisco, 2013.
(8) Wei T, Riggleman R, “Phase behaviors of rod-coil block copolymer in three dimension studied by Monte Carlo simulations”, APS Spring National Meeting, Baltimore, Spring 2013.
(7) Wei T, Zhang M, Zhang L, “Atomistic modeling of lipid A and its analogue supramolecular bilayer assembly in solution”, ACS Spring National Meeting, Philadelphia, Spring 2012.
(6) Sha F, Wei Y, Wei T, “Parallel molecular dynamics simulation of lysozyme hydration on IBM blade center cluster”, Proceeding of IEEE International Conference on Intelligent Computing and Intelligent Systems, 2010, 2, 479-482.
(5) Wei T, Carignano MA, Szleifer I, “Hydration and structural deformation of lysozyme upon adsorption on a polyethylene surface studied by molecular dynamics simulation”, ACS Spring National Meeting, Anaheim, Spring 2011.
(4) Wei T, Chen W, “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, Spring 2010.
(3) Wei T, Mu S, Nakano A, Shing K, “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, Spring 2008.
(2) Wei T, Kaewtathip S, Shing K, “Buffer effect on protein adsorption on solid surfaces”, ACS National Meeting, New Orleans, Spring 2008.
(1) Wei T, Kaetathip S, Shing K, “Adsorption kinetics and secondary structure of IgG adsorbed on solid surfaces”, ACS National Meeting, San Diego, Spring 2003.

Recent Invited Talks

(4) Wei T, “Studies of Interfacial Phenomena for Applications in Biotechnologies and Water Treatment”, Physics Department, Trinity University, Texas, February, 2017
(3) Wei T, “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.
(2) Wei T, “Molecular simulations of bio-interfacial phenomena for functional materials design”, ENN Energy Research Institute, China, January 2016.
(1) Wei T, “Computer simulations of bio-interface for applications in sustainable energy”, Department of Chemical and Biological Engineering, Zhejiang University, China, January 2016.

Student Thesis and Dissertation

(4) Mohammadreza Samieegohar, PhD Dissertation, July, 2017, "Molecular Understanding of Biointerfacial Behavior for Biosensing and High-Temperature Interfacial Chemical Reactions in Pyrolysis"
(3) Heng Ma, PhD Dissertation, July, 2017, "Biointerfacial Phenomena: Water Permeation, Protein adsorption, Electron Transfer and DNA Hybridization"
(2) Tejus Mane, Master Thesis, July, 2017, "Understanding Teracycline Stricture's Role in Promoting Anti-inflammatory Response Using Atomistic Simulation, Docking Analysis and Creative Synthesis"
(1) Mohammadreza Samieegohar, Master Thesis, Dec. 2015, “Multiscale Modeling and Simulation of Proteins Motion in the Microchannel”

Positions Available

Please be free to contact me (tao.wei@howard.edu) if you are interested in a position in my group as a graduate student, posdoct or visiting scholar.

Graduate Student Positions
Multiple graduate student positions are available in my group starting from the fall of 2017. We need PhD students to work on either simulation or experimental work. Those with the interest and / or experience in simulations (quantum mechanics, coarse-grained, atomistic, CFD or numerical computation) or experiments (surface chemistry, bioengineering or electrochemistry) are highly encouraged to apply.

Postdoc Position
One postdoc position is available in our group starting from the fall of 2017. These with expertise in simulations (quantum mechanics, QM/MM, CG simulation or large-scale bio-simulations of cell membrane or cells), Statistic Mechanics theory, CFD, or experiments (surface chemistry related with self-assembling monolayer surfaces, (bio)polymers, nanoparticles, biosensors or electrochemistry), are highly encouraged to apply.

News

2016 AIChE Annual Student Conference in San Francisco

Wed, March, 1 2017

One Senior and six juniors chemical engineering students respectively participated in the 2016 AIChE Annual Student Conference in San Francisco, CA, November 14-18, 2016. The­ students were Simone Stanley, April Howard, Anayia Reliford, Mahtab Waseem, Bekuechukwu Uzondu, Diwash Bajracharya and Okeoghene Osevwe. Simone Stanley (Senior Chemical Engineering student) won first place for her presentation of “An Experiment Based Smartphone Education App for a Simple Introduction to Chemical Engineering Kinetics” in the General Engineering and Engineering Education session of the poster competition.Read More >>

Professor Dr. Ramesh Chawla Invited to Serve on EPA's National Advisory Council

Tue, May, 24 2016

Dr. Ramesh Chawlaof the College of Engineering and Architecture's Chemical Engineering Department has been invited to serve on the U.S Environmental Protection Agency's National Advisory Council for Environmental Policy and Technology for a two-year term. As a representative member, he will represent the interests of the Howard University Department of Chemical Engineering.Read More >>

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