Profile
Dr. Tang is a Professor of Mechanical Engineering at the University of Alberta. She received her Bachelor’s degree in Engineering Mechanics from Tsinghua University (2001) and PhD in Theoretical and Applied Mechanics from Cornell University (2005). She worked as a Visiting Research Scientist in the Chemical Engineering Department at Lehigh University before joining the University of Alberta where she has been an Assistant Professor (2007-2011), Associate Professor (2011-2015), and Professor (2015-present). Dr. Tang’s research interests lie in the modeling and simulation of soft materials and interfaces, especially at micro- to nano- scales and in biomedical systems. Dr. Tang is a recipient of many awards, including a Tier 2 Canada Research Chair (2007-2018), the Adhesion Society’s Distinguished Paper Award (2006) and Outstanding Young Adhesion Scientist Award (2009), and the Martha Cook Piper Research Prize (2014).
FES Funded Projects Outputs Show only Author
Title
Category
Date
Authors
Projects
Probing the Effect of Salt on Asphaltene Aggregation in Aqueous Solutions Using Molecular Dynamics Simulations T08-P03 University of Alberta Activity 2018-06-11 T08-P03 Understanding the Complex Interfacial Behaviors and Molecular Interaction Mechanisms of Asphaltenes at the Oil/Water/Solid Interfaces T08-P03 University of Alberta Activity 2018-10-16 T08-P03 Adsorption of Violanthrone-79-Based Model Asphaltenes on Quartz Surfaces Studied by Molecular Dynamics Simulations T08-P03 University of Alberta Activity 2018-06-12 T08-P03 Probing the Effect of Salt on Asphaltene Aggregation in Aqueous Solutions Using Molecular Dynamics Simulations T08-P03 University of Alberta Publication 2018-06-29 T08-P03 Understanding Adsorption of Violanthrone-79 as a Model Asphaltene Compound on Quartz Surface Using Molecular Dynamics Simulations T08-P03 University of Alberta Publication 2018-11-27 T08-P03 Molecular Dynamics Study on the Mechanism of Graphene Oxide to Destabilize Oil-Water Emulsion Molecular Dynamics Study on the Mechanism of Graphene Oxide to Destabilize Oil-Water EmulsionT08-P03 University of Alberta Publication 2019-08-18 T08-P03 Interfacial Behavior and Interaction Mechanism of Pentol/Water Interface Stabilized with Asphaltenes Interfacial Behavior and Interaction Mechanism of Pentol/Water Interface Stabilized with AsphaltenesT08-P02, T08-P03 University of Alberta Publication 2019-10-01 T08-P02, T08-P03 Stabilization Mechanism and Chemical Demulsification of Water-in-Oil and Oil-in-Water Emulsions in Petroleum Industry: A Review T10-P04, T10-P04E University of Alberta Publication 2020-10-16 " Duo Wang
" ,
" Diling Yang
" ,
" Charley Huang
" ,
" Yueying Huang
" ,
" Dingzheng Yang
" ,
Zhang, H. ,
Liu, Q. ,
Tang, T. ,
Gamal El-Din, M. ,
" Tom Kemppi
" ,
" Basil Perdicakis
" ,
Zeng, H. T10-P04, T10-P04E Effect of Non-ionic Surfactants on the Adsorption of Polycyclic Aromatic Compounds at Water/Oil interface: A Molecular Simulation Study Effect of Non-ionic Surfactants on the Adsorption of Polycyclic Aromatic Compounds at Water/Oil interface: A Molecular Simulation StudyT08-P03, T07-C01 University of Alberta Publication 2021-03-15 T08-P03, T07-C01 Synergetic Adsorption of Polymers on Montmorillonite: Insights from Molecular Dynamics Simulations Synergetic Adsorption of Polymers on Montmorillonite: Insights from Molecular Dynamics SimulationsT08-P03 University of Alberta Publication 2020-08-31 T08-P03 Molecular Simulation of Folding and Aggregation of Multi-Core Polycyclic Aromatic Compounds Molecular Simulation of Folding and Aggregation of Multi-Core Polycyclic Aromatic CompoundsT08-P03, T07-C01 University of Alberta Publication 2020-07-15 T08-P03, T07-C01 Bio-inspired, facile and scalable surface functionalization approach with small molecules for multitasking oil decontamination Bio-inspired, facile and scalable surface functionalization approach with small molecules for multitasking oil decontamination T08-P02, T08-P03 University of Alberta Publication 2021-05-12 Xiaohui Mao,
" Ziqian Zhao
" ,
" Diling Yang
" ,
" Chenyu Qiao
" ,
" Jinglin Tan
" ,
Liu, Q. ,
Tang, T. ,
Zhang, H. ,
Zeng, H. T08-P02, T08-P03 Bi2O3 Nanosheets Grown on Carbon Nanofiber with Inherent Hydrophobicity for High- Performance CO2 Electroreduction in a Wide Potential Window T02-P03 University of Alberta Publication 2021-10-21 Shao-Qing Liu,
" Ehsan Shahini
" , Minrui Gao,
" Lu Gong
" , Pengfei Sui,
Tang, T. ,
Zeng, H. , Jingli Luo
T02-P03 Facile and scalable surface functionalization approach with small silane molecules for oil/water separation and demulsification of surfactant/asphaltenes-stabilized emulsions Facile and scalable surface functionalization approach with small silane molecules for oil/water separation and demulsification of surfactant/asphaltenes-stabilized emulsions.
T08-P02, T08-P03, T07-C01 University of Alberta Publication 2022-03-15 Xiaohui Mao,
" Ziqian Zhao
" ,
" Diling Yang
" ,
" Chenyu Qiao
" ,
" Jinglin Tan
" ,
Liu, Q. ,
Tang, T. ,
Zhang, H. ,
Zeng, H. T08-P02, T08-P03, T07-C01 Probing the interactions between Pickering emulsion droplets stabilized with pH-responsive nanoparticles T08-P02, T08-P03, T07-C01 University of Alberta Publication 2021-06-24 Xiaohui Mao,
" Diling Yang
" , Lei Xie,
Liu, Q. ,
Tang, T. ,
Zhang, H. ,
Zeng, H. T08-P02, T08-P03, T07-C01 High-efficiency and Durable Removal of Water-in-Heavy Oil Emulsions Enabled by Delignified and Carboxylated Basswood with Zwitterionic Nanohydrogel Coatings T08-P02, T08-P03, T07-C01 University of Alberta Publication 2022-04-15 " Tao Shui
" , Mingfei Pan,
" Yi Lu
" ,
" Jiawen Zhang
" ,
" Qingxia Liu
" ,
" Petr A.Nikrityuk
" ,
Tang, T. ,
Liu, Q. ,
Zeng, H. T08-P02, T08-P03, T07-C01 Understanding the Properties of Bitumen Froth from Oil Sands Surface Mining and Treatment of Water-in-oil Emulsions T08-P02, T08-P03 University of Alberta Publication 2021-11-24 " Duo Wang
" ,
" Chenyu Qiao
" ,
" Ziqian Zhao
" , Wenshuai Yang,
" Hongyun Chen
" ,
" Taiheng Yin
" ,
" Zhiling Yan
" ,
" Meng Wu
" , Xiaohui Mao, Camila Santander,
Liu, Q. ,
" Qingxia Liu
" , Petr A Nikrityuk,
Tang, T. ,
Zeng, H. T08-P02, T08-P03 Unravelling the Interaction of Water-in-Oil Emulsion Droplets via Molecular Simulations and Surface Force Measurements T08-P03 University of Alberta Publication 2021-07-07 T08-P03 Effect of model demulsifiers on the adsorption of model asphaltene at water/oil interface: a molecular simulation study T08-P03 University of Alberta Activity 2021-06-09 T08-P03 Probing the interactions between Pickering emulsion droplets with pH-responsive nanoparticles T08-P02, T08-P03, T07-C01 University of Alberta Activity 2021-06-09 T08-P02, T08-P03, T07-C01 An Ultrafast, Durable, and High-Loading Polymer Anode for Aqueous Zinc-Ion Batteries and Supercapacitors T06-Q03 University of Alberta Publication 2022-04-01 Zhixiao Xu, Matthew Li, Wenyuan Sun,
Tang, T. , Jun Lu, Xiaolei Wang
T06-Q03 Low bandgap carbon nitride nanoparticles incorporated in titania nanotube arrays by in situ electrophoretic anodization for photocatalytic CO 2 reduction We report an in situ electrophoretic anodization process to realize a binary semiconductor heterojunction photocatalyst comprising green-emitting, water-soluble carbon nitride (CN) nanoparticles (NPs) embedded in TiO2 nanotube (TNT) arrays. Embedding CN inside a TiO2 matrix eliminates the possibility of the CNNPs leaching away during photocatalysis or photoelectro-chemistry. The synthesized CN exhibits visible light absorption down to 600 nm and an unusually redshifted green emission peak at 527 nm, which are attributed to a carbon rich g-C3N4 composition with a C:N ratio of ∼ 1.9 at the surface. Spectroscopy revealed the excess carbon to be both amorphous and graphitic while the structural features characteristic of g-C3N4 were preserved. Raman spectroscopy, transmission electron microscopy (TEM), electron energy-loss spectroscopy (EELS) and X-ray photoelectron spectroscopy (XPS) analysis verified the formation of the heterostructure as well as indicated strong interaction between the CN and TiO2 in the hybrid. The CNNP@TNT hybrid demonstrated superior performance in sunlight driven photocatalytic CO2 reduction without the need for a sacrificial agent. The CO yield of photo-reduction showed a more than threefold improvement for the CNNP@TNT hybrid compared to the stand-alone TNT photocatalyst. The synergistic enhancement of photocatalytic performance emerged due to the formation of a high-quality interface between the constituent semiconductors (TiO2 and CN) that facilitated efficient charge carrier separation. Density functional theory (DFT) calculations showed the feasibility of efficient photogenerated electron-hole pair separation at the heterointerface. Molecular dynamics (MD) simulations validated the facile dispersibility of CNNPs in water and polar solvents.T12-P01, T12-P02 University of Alberta Publication 2023-01-01 Kazi Alam, Narendra Chaulagain, Ehsan Shahini, Md Masud Rana, John Garcia, Navneet Kumar, Alexander E Kobryn, Sergey Gusarov,
Tang, T. ,
Shankar, K. T12-P01, T12-P02 Liquid-phase exfoliation of graphitic carbon nitrides studied by molecular dynamics simulation HYPOTHESIS
The superiority of graphitic carbon nitride (g-C3N4) nanosheet results from its large specific surface area, which can be achieved by exfoliation of the bulk layered structure. Liquid-phase exfoliation (LPE) is the best-known method for the synthesis of two-dimensional (2D) g-C3N4 nanosheets. However, experimental investigations do not allow for a molecular-level understanding of the process. Molecular dynamics (MD) simulations are expected to provide microscopic insights and quantitative evaluation of the energy consumption during LPE, thus facilitating the search of effective solvents for the LPE of 2D materials.
SIMULATIONS
MD simulations are carried out to simulate the LPE process by performing potential of mean force calculations for the separation of two stacked g-C3N4 nanosheets. Free energy of exfoliation is evaluated and compared among nine common solvents with distinct molecular structures.
FINDINGS
The most probable path for the exfoliation process is identified. The free energy of exfoliation is found to correlate directly with the solvent free energy of a single g-C3N4 nanosheet. The solvation is enthalpy-driven and affected by the mobility of the solvent molecules around the nanosheet. Based on the MD results, several strategies are proposed to guide the selection of solvents for effective LPE.T12-P02 University of Alberta Publication 2023-01-01 T12-P02 Molecular Dynamics Simulation on Water/Oil Interface with Model Asphaltene Subjected to Electric Field T08-P02, T08-P03, T07-C01 University of Alberta Publication 2022-08-08 T08-P02, T08-P03, T07-C01 Effect of Salinity on Water/Oil Interface with Model Asphaltene and Non-Ionic Surfactants: Insights from Molecular Simulations T08-P02, T08-P03 University of Alberta Publication 2023-02-09 T08-P02, T08-P03 Molecular Dynamics Simulation of Model Asphaltenes between Surfaces of Varying Polarity T08-P02, T08-P03, T07-C01 University of Alberta Publication 2023-01-01 T08-P02, T08-P03, T07-C01 Unraveling the Hydrophobic Interaction Mechanisms of Hydrocarbon and Fluorinated Surfaces T08-P02, T08-P03, T07-C01 University of Alberta Publication 2023-04-01 " Lu Gong
" , Feiyi Wu, Wenshuai Yang,
" Charley Huang
" , Wenhui Li,
Tang, T. ,
Zeng, H. T08-P02, T08-P03, T07-C01 Molecular Simulations on the Coalescence of Water-in-Oil Emulsion Droplets with Non-ionic Surfactant and Model T08-P02, T08-P03 University of Alberta Publication 2023-02-03 T08-P02, T08-P03 Novel polymer nanoparticles with core-shell structure for breaking asphaltenes-stabilized W/O and O/W emulsions T08-P02, T08-P03 University of Alberta Publication 2023-06-15 T08-P02, T08-P03 Tunning water ionicity in water-assisted settling of bituminous fine solids. T08-P02 University of Alberta Activity 2023-10-31 T08-P02 Probing the Coalescence Mechanism of Water Droplet and Oil/Water Interface in Demulsification Process under DC Electric Field T08-P03 University of Alberta Publication 2023-12-01 " Ning Li
" ,
" Yunhui Pang
" ,
" Zhiqian Sun
" ,
" Zhenbo Wang
" , Xiaoyu Sun,
Tang, T. ,
" Bin Li
" ,
" Wangqing Li
" ,
Zeng, H. T08-P03 Predicting Free Energies of Exfoliation and Solvation for Graphitic Carbon Nitrides Using Machine Learning As a metal-free and visible-light-responsive photocatalyst, graphitic carbon nitride (g-C3N4) has emerged as a new research hotspot and has attracted broad attention in the field of solar energy conversion and thin-film transistors. Liquid-phase exfoliation (LPE) is the best-known method for the synthesis of 2D g-C3N4 nanosheets. In LPE, bulk g-C3N4 is exfoliated in a solvent via high-shear mixing or sonication in order to produce a stable suspension of individual nanosheets. Two parameters of importance in gauging the performance of a solvent in LPE are the free energy required to exfoliate a unit area of layered materials into individual sheets in the solvent (ΔGexf) and the solvation free energy per unit area of a nanosheet (ΔGsol). While approximations for the free energies exist, they are shown in our previous work to be inaccurate and incapable of capturing the experimentally observed efficacy of LPE. Molecular dynamics (MD) simulations can provide accurate free-energy calculations, but doing so for every single solvent is time- and resource-consuming. Herein, machine learning (ML) algorithms are used to predict ΔGexf and ΔGsol for g-C3N4. First, a database for ΔGexf and ΔGsol is created based on a series of MD simulations involving 49 different solvents with distinct chemical structures and properties. The data set also includes values of critical descriptors for the solvents, including density, surface tension, dielectric constant, etc. Different ML methods are compared, accompanied by descriptor selection, to develop the most accurate model for predicting ΔGexf and ΔGsol. The extra tree regressor is shown to be the best performer among the six ML methods studied. Experimental validation of the model is conducted by performing dispersibility tests in several solvents for which the free energies are predicted. Finally, the influence of the selected descriptors on the free energies is analyzed, and strategies for solvent selection in LPE are proposed.T12-P02 University of Alberta Publication 2023-11-08 T12-P02 Molecular simulation of gas entrapment near a nanoscale cavity: The interplay of surface wettability, cavity shape, and gas type T02-P05 University of Alberta Publication 2025-01-01 T02-P05