Peer-Reviewed Journal Publications
(† equal contribution; * corresponding authors)
76. S. A. Tolba, W. Xia*, “Molecular Insights into the Hydration of Zwitterionic Polymers”, Molecular Systems Design and Engineering, 2023, in press. (Invited contribution to “Emerging Investigator Series”)
75. Y. Wang, W. Nie, L. Wang, D. Zhang, K. Niu, W. Xia*, “Understanding the Graphene-Polymer Interfacial Mechanical Behavior via Coarse-Grained Modeling”, Computational Materials Science, 2023, 222, 112109.
74. L. Chia, Y. Huang, W. Xia, P. Lu, D. Zhang, “Carbon Nanotube (CNT) Reinforced Cementitious Composites Using Carboxymethyl Cellulose (CMC) Treatment for Enhanced Dispersion, Mechanical, and Piezoresistive Properties”, Construction and Building Materials, 2023, 337, 131104.
73. Y. Liao, Z. Li, L. Chen, A.B. Croll, W. Xia*, “Crumpling Defective Graphene Sheets”, Nano Letters, 2023, 23(8), 3637-3644. (Cover Article)
72. Z. Cao†, Z. Li†, S.A. Tolba, G.T. Mason, M. Xiong, M.U. Ocheje, A. Alesadi, C.Do, K. Hu, T. Lei, S. Rondeau-Gagné, W. Xia*, X. Gu*, “Probing Single-chain Conformation and Its Impact on Optoelectronic Properties of Donor-Accepter Conjugated Polymers”, Journal of Materials Chemistry A, 2023, in press.
71. H. Son, YD. M. Smith, Z. Li, T. Chang, W. Xia, C. Davis, “Particle Alignment Effects on Mechanical Properties of Cellulose Nanocrystal Thin Films”, Materials Advances, 2023, 4, 1053-1061.
70. W.M.A. Jayawardana†, Y. Liao†, Z. Li, W. Xia, A. Croll, “Crumpled Kirigami”, Soft Matter, 2023, 19, 1081-1091. (Cover Article)
69. H. Shen, Z. Guo, W. Xia, X. Zhang, Z. Huang, H. Zhao, X. Wu, C.-S. Yuan, G. Jing, “Au Single Atom Supported on TiO2 Drives Hole Mitigation for Enhanced Photooxidation of Hg0”, The Journal of Physical Chemistry C, 2023, 127(3), 1415-1429.
68. Z. Yang, W. Nie, L. Liu, X. Xu, W. Xia*, W.-S. Xu*, “Applications of Machine Learning Methods in the Studies of Polymer Glass Formation”, Acta Polymerica Sinica, 2023, 54(4), 409-427. (Invited Article)
67. A. Bauer, S. Elamurugan, S. Tobla, F. Fatima, E. Nega, I.T. Lima, W. Xia, D. Sun, “A Portable Elliptical Dichroism Spectrometer Targeting Secondary Structural Features of Tumorous Protein for Pancreatic Cancer Detection”, Biosensors and Bioelectronics, 2023, 222, 114934.
66. K.N. Keya, W. Xia*, D. Kilin*, “DFT Simulation of Conductivity of the p-Type Doped and Charge-Injected Cis-Polyacetylene”, Molecular Physics, 2023, in press.
65. Z. Guo, G. Jing, S.A. Tobla, C.-S. Yuan, Y. Li, X. Zhang, H. Zhao, Z. Huang, X. Wu, H. Shen*, W. Xia*, “Design and Construction of an O-Au-O Coordination Environment in Au Single Atom-doped Ti4+ Defected TiO2 for an Enhanced Oxidative Ability of Lattice Oxygen for Hg0 Oxidation”, Chemical Engineering Journal, 2022, 451, 138895.
— 2022 —
64. X. Zheng, Y. Guo, J. Douglas, W. Xia*, “Competing Effects of Cohesive Energy and Cross-link Density on the Segmental Dynamics and Mechanical Properties of Cross-linked Polymers”, Macromolecules, 2022, 55(22), 9990-10004.
63. H. Zhao, J. Shanahan, S. Samson, Z. Li, G. Ma, N. Prine, L. Galuska, Y. Wang, W. Xia, W. You, X. Gu, “Manipulating Conjugated Polymer Backbone Dynamics through Controlled Thermal Cleavage of Alkyl Side Chains”, Macromolecular Rapid Communications, 2022, 43(24), 2200533.
62. Y. Wang†, Z. Li†, K. Niu, W. Xia*, “Energy Renormalization for Coarse-Graining of Thermomechanical Behaviors of Conjugated Polymer”, Polymer, 2022, 256, 125159.
61. A. Alesadi, W. Xia*, D. Kilin*, “Photo-induced Charge Transfer of Fullerene and Non-Fullerene Conjugated Polymer Blends via ab initio Excited-state Dynamics”, The Journal of Physical Chemistry C, 2022, 126(29), 12015. (Cover Article)
60. X. Zheng, Y. Guo, J. Douglas, W. Xia*, “Understanding the Role of Cross-link Density in the Segmental Dynamics and Elastic Properties of Cross-linked Thermosets”, The Journal of Chemical Physics, 2022, 157, 064907. (Editor’s Pick)
59. A. Alesadi†, Z. Cao†, Z. Li†, S. Zhang, H. Zhao, X. Gu*, W. Xia*, “Machine Learning Prediction of Glass Transition Temperature of Conjugated Polymers from Chemical Structure”, Cell Reports Physical Science, 2022, 3, 10091.
58. A. Croll*, Y. Liao, Z. Li, W. Jayawardana, T. Elder, W. Xia*, “Sticky Crumpled Matter”, Matter, 2022, 5(6), 1792-1805. (Cover Article)
57. A. Karuth, A. Alesadi, A. Vashisth, W. Xia*, B. Rasulev*, “A Reactive Molecular Dynamics Study of Hygrothermal Degradation of Crosslinked Epoxy Polymers”, ACS Applied Polymer Materials, 2022, 4(6), 4411-4423.
56. S. Ghazanfari, Y. Han, W. Xia*, D. Kilin*, “First-Principles Study on Optoelectronic Properties of Fe-doped Montmorillonite Clay”, The Journal of Physical Chemistry Letters, 2022, 13(19), 4257-4262.
55. S. Ghazanfari, H.M.N. Fasial, K. Katti, D. Katti, W. Xia*, “A Coarse-Grained Model for the Mechanical Behavior of Na-Montmorillonite Clay”, Langmuir, 2022, 38(16), 4859-4869. (Cover Article)
54. N. Miller, Z. Li, W. Xia, C. Davis, “Buckling Mechanics Modulus Measurement of Anisotropic Cellulose Nanocrystal Thin Films”, ACS Applied Polymer Materials, 2022, 4(5), 3045-3053.
53. X. Jiang, Q. Li, W. Xia, Z. Huang, X. Wu, H. Zhao, Z. Guo, W. Kong, C-S. Yuan, G. Jing, H. Shen, “A Facile Preparation of Highly Dispersed Ultrasmall CeO2 Clusters on g-C3N4 Decorated TiO2 for Efficient Photoxidation of Hg0”, Applied Surface Science, 2022, 589, 153048.
52. Q. Li, S. Zhang, W. Xia, X. Jiang, Z Huang, X. Wu, H. Zhao, C-S. Yuan, H. Shen, G. Jing, “Surface Design of g-C3N4 Quantum Dot-decorated TiO2(001) to Enhance the Photodegradation of Indoor Formaldehyde by Experimental and Theoretical Investigation”, Ecotoxicology and Environmental Safety, 2022, 234, 113411.
51. K.N. Keya, M. Jabed, W. Xia*, D. Kilin*, “Photoluminescence of Cis-Polyacetylene Semiconductor Material”, Applied Sciences, 2022, 12(6), 2830.
50. Y. Wang, K. Niu, L. Wang, W. Xia*, “A Molecular Dynamics Study of Mechanical Properties of Bioinspired Functionally Graded Cu-Ni Alloy”, Molecular Simulation, 2022, 48(8), 662-671.
49. Y. Liao, Z. Li, W. Nie, W. Xia*, “Effect of Reconstructed Vacancy Defects on the Crumpling Behavior of Graphene Sheets”, Forces in Mechanics, 2022, 6, 100057. (Invited for a special issue “Computational Mechanics: Methods and Application”)
48. J. Dong, Q. Li, W. Xia, B. Lv, G. Jing, H. Shen, C.-S. Yuan, “Improvement of Water Resistance by Fe2O3/TiO2 Photoelectrocatalysts for Formaldehyde Removal: Experimental and Theoretical Investigation”, Environmental Science and Pollution Research, 2022, 29, 13805-13821.
47. Z. Li, Y. Liao, Y. Zhang, Yida Zhang, W. Xia*, “Microstructure and Dynamics of Nanocellulose Films: Insights into the Deformational Behavior”, Extreme Mechanics Letters, 2022, 50, 101519.
— 2021 —
46. K. Rasuleva, S. Elamurugan, A. Bauer, M. Khan, Q. Wen, Z. Li, P. Steen, A. Guo, W. Xia, S. Mathew, R. Jasen, D. Sun, “Beta-Sheet Richness of the Circulating Tumor-Derived Extracellular Vesicles for Noninvasive Pancreatic Cancer Screening”, ACS Sensors, 2021, 6(12), 4489-4498. (Cover Article)
45. A. Alesadi, F. Fatima, W. Xia*, D. Kilin*, “First-Principles Study on the Electronic Properties of PDPP-based Conjugated Polymer via Density Functional Theory”, The Journal of Physical Chemistry B, 2021, 125(31), 8953-8964. (Cover Article)
44. Y. Liao, Z. Li, S. Ghazanfari, F. Fatima, A. Croll, W. Xia*, “Understanding the Role of Self-Adhesion in Crumpling Behaviors of Sheet Macromolecules”, Langmuir, 2021, 37(28), 8627-8637.
43. F. Fatima, T. Inerbaev, W. Xia*, D. Kilin*, “Magnetic-Field-Driven Electron Dynamics in Graphene”, The Journal of Physical Chemistry Letters, 2021, 12(19), 4749-4754. (Cover Article)
42. S. Zhang, A. Alesadi, M. Selivanova, K-L. Chen, G. Freychet, L. Galuska, Y.-H. Cheng, P. B. Onge, M. U. Ocheje, G. Ma, Z. Qian, S. Dhakal, Z. Ahmed, Y-C. Chiu, S. Rondeau-Gagné*, W. Xia*, X. Gu*, “Molecular Origin of Strain-Induced Chain Alignment in PDPP-based Semiconducting Polymers”, Advanced Functional Materials, 2021, 31(21), 2100161.
41. A. Karuth†, A. Alesadi†, W. Xia*, B. Rasulev*, “Predicting Glass Transition of Amorphous Polymers by Application of Cheminformatics and Molecular Dynamics Simulations”, Polymer, 2021, 218, 123495.
40. Y. Liao, Z. Li, F. Fatima, W. Xia*, “Size-Dependent Structural Behaviors of Crumpled Graphene Sheets”, Carbon, 2021, 174, 148-157. (Computational research highlighted by NDSU CCAST)
— 2020 —
39. Z. Cao, Z. Li, S. Zhang, L. Galuska, T. Li, C. Do, W. Xia, K. Hong, X. Gu, “Decoupling Conjugated Poly(3-alkylthiophenes)’ Backbone and Sidechain Conformation by Selective Deuteration and Neutron Scattering”, Macromolecules, 2020, 53(24), 11142-11152.
38. Z. Li, W. Xia*, “Coarse-Grained Modeling of Nanocellulose Network towards Understanding the Mechanical Performance”, Extreme Mechanics Letters, 2020, 40, 100942.
37. W.-S. Xu*, J. Douglas*, W. Xia*, X. Xu*, “Understanding Activation Volume in Glass-Forming Polymer Melts via Generalized Entropy Theory”, Macromolecules, 2020, 53(17), 7239-7252.
36. W.-S. Xu*, J. Douglas*, W. Xia*, X. Xu*, “Investigation of the Temperature Dependence of Activation Volume in Glass-Forming Polymer Melts under Variable Pressure Conditions”, Macromolecules, 2020, 53(16), 6828-6841.
35. Y. Sun, H. Yang, W. Xia, Y.-F. Guo, “Molecular Dynamics Simulation of Surface Welding in Crosslinked Networks with Thermally Reversible Linkages”, Applied Surface Science, 2020, 527, 16947.
34. S. Zhang†, A. Alesadi†, M. Selivanova, Z. Cao, Z. Qian, S. Luo, L. Galuska, C. Teh, M. Ocheje, G. Mason, B. Onge, D. Zhou, S. Rondeau-Gagné*, W. Xia*, X. Gu*, “Toward the Prediction and Control of Glass Transition Temperature of Donor-Acceptor Polymers”, Advanced Functional Materials, 2020, 30(27), 2002221.
33. A. Alesadi, W. Xia*, “Understanding the Role of Cohesive Interaction in Mechanical Behavior of a Glassy Polymer”, Macromolecules, 2020, 53(7), 2754-2763.
32. W.-S. Xu, W. Xia*, “Energy Renormalization for Coarse-Graining Polymers with Different Fragilities: Predictions from the Generalized Entropy Theory”, Macromolecular Theory and Simulations, 2020, 29(2), 1900051. (Cover Article)
31. Q. Zhang, J. Cai, W. Xia, J. Feng, “Snap-Through of Shallow Circular Arches with Variable Horizontal Supports under Unilateral Displacement Control”, Journal of Engineering Mechanics, 2020, 146(4), 04020013.
— 2019 —
30. C. Wu, R. Wu, W. Xia, L. Tam, “Understanding Creep Behavior of Semi-Crystalline Polymer via Coarse-Grained Modeling”, Journal of Polymer Science, Part B: Polymer Physics, 2019, 57(24), 1779-1791.
29. M. Cheng, Y. Liu, B. Zhong, H. Wang, Y. Liu, X. Liang, W. Chen, S. Chen, M. Li, W. Xia*, X. Wang*, “Superhydrophobic Surface with Controllable Adhesion for Anti-Roof-Collapse Application in Flexible Microfluidics”, Advanced Materials Interfaces, 2019, 5(22), 1901178.
28. W. Xia*, T. Lan, “Interfacial Dynamics Governs the Mechanical Properties of Glassy Polymer Thin Films”, Macromolecules, 2019, 52(17), 6547-6554.
27. W. Xia*, N. Hansoge, W.-S. Xu, F. Phelan, S. Keten, J. F. Douglas, “Energy Renormalization for Coarse-Graining Polymers Having Different Segmental Structures”, Science Advances, 2019, 5(4), eaav4683. (Highlighted by NDSU News, Northwestern News, and multiple other news outlets)
26. J. Song, R. Kahraman, D.W. Collinson, W. Xia, L.C. Brinson, S. Keten, “Temperature Effects on the Nanoindentation Characterization of Stiffness Gradients in Confined Polymers”, Soft Matter, 2019, 15, 359-370. (Cover Article)
— 2018 —
25. W. Xia*, X. Qin, Y. Zhang, R. Sinko, S. Keten*, “Achieving Enhanced Interfacial Adhesion and Dispersion in Cellulose Nanocomposites via Amorphous Interfaces”, Macromolecules, 2018, 51(24), 10304-10311. (Invited for a special issue “Structure-Property-Processing Relationship in Polymer Nanocomposites”)
24. N. Hansoge, T. Huang, R. Sinko, W. Xia*, W. Chen*, S. Keten*, “Materials by Design for Stiff and Tough Hairy Nanoparticle Assemblies”, ACS Nano, 2018, 12(8), 7946-7958.
23. W. Xia*, V.F. Lara, S. Keten*, J. Douglas*, “Structure and Dynamics of a Graphene Melt”, ACS Nano, 2018, 12(6), 5427-5435. (Featured in NIST Materials Genome Initiative)
22. W. Xia*, J. Song, N. Hansoge, F. Phelan, S. Keten*, J. Douglas*, “Energy Renormalization to Coarse-Graining the Dynamics of a Model Glass-Forming Liquid”, The Journal of Physical Chemistry B, 2018, 122(6), 2040-2045.
21. J. Song, D. Hsu, K. Shull, F. Phelan, J. Douglas, W. Xia*, S. Keten*, “Energy Renormalization Method for the Coarse-Graining of Polymer Viscoelasticity”, Macromolecules, 2018, 51(10), 3818-3827.
— 2017 and Before —
20. W. Xia, J. Song, J. Cheol, D. Hsu, F. Phelan, J. Douglas, S. Keten, “Energy-Renormalization for Achieving Temperature Transferable Coarse-Graining of Polymer Dynamics”, Macromolecules, 2017, 50(21), 8787-8796.
19. D. Hsu, W. Xia, J. Song, S. Keten, “Dynamics of Interacting Interphases in Polymer Bilayer Thin Films”, MRS Communications, 2017, 7(4), 832-839.
18. Z. Meng, R. A. Soler-Crespo, W. Xia, W. Gao, L. Ruiz, H. D. Espinosa, S. Keten,“A Coarse-Grained Model for the Mechanical Behavior of Graphene Oxide”, Carbon, 2017, 117, 1-13.
17. W. Xia, J. Song, D. Hsu, S. Keten, “Side-Group Size Effects on Interfaces and Glass Formation in Supported Polymer Thin Films”, The Journal of Chemical Physics, 2017, 146, 203311-8. (Invited for a special topic issue on Dynamics of Polymer Materials)
16. Z. Meng, M. Bessa, W. Xia, W.K. Liu, S. Keten, “Predicting the Macroscopic Fracture Energy of Epoxy Resins from Atomistic Molecular Simulations”, Macromolecules, 2016, 49(24), 9474-9483.
15. W. Xia, J. Song, Z. Meng, S. Keten, “Designing Multi-layered Graphene-based Assemblies for Enhanced Toughness in Nacre-inspired Nanocomposites”, Molecular Systems Design and Engineering, 2016, 1, 40-47. (Invited for the inauguration issue)
14. W. Xia, J. Song, D. Hsu, S. Keten, “Understanding Interfacial Mechanical Response of Nanoscale Polymer Thin Films via Nanoindentation”, Macromolecules, 2016, 49(10), 3810-3817.
13. D. Hsu†, W. Xia†, J. Song, S. Keten, “Glass-Transition and Sidechain Dynamics in Thin Films: Explaining Dissimilar Free Surface Effects for Polystyrene vs. Poly(methyl methacrylate)”, ACS Macro Letters, 2016, 5, 481.
12. W. Xia, L. Ruiz, N. Pugno, S. Keten, “Critical Length Scales and Strain Localization Govern the Mechanical Performance of Multi-layer Graphene Assemblies”, Nanoscale, 2016, 8, 6738-6744.
11. X. Wei, Z. Meng, L. Ruiz, W. Xia, C. Lee, J. Kysar, J. Hones, S. Keten, H. Espinosa, “Recoverable Dislocation Mechanism in Multilayer Graphene Leads to Repeatable Energy Dissipation”, ACS Nano, 2016, 10(2), 1820-1828.
10. X. Qin†, W. Xia†, R. Sinko, S. Keten, “Tuning Glass Transition in Polymer Nanocomposites with Functionalized Cellulose Nanocrystals through Nanoconfinement”, Nano Letters, 2015, 15(10), 6738-6744.
9. W. Xia, S. Keten, “Interfacial Stiffening of Polymer Thin Film under Nanoconfinement”, Extreme Mechanics Letters, 2015, 4, 89-95.
8. W. Xia, D. Hsu, S. Keten, “Effect of Molecular Weight on Glass Transition and Confinement Behaviors of Polymer Thin Film”, Macromolecular Rapid Communications, 2015, 36(15), 1422-1427. (Featured as Cover Article)
7. D. Hsu, W. Xia, S. Arturo, S. Keten, “Thermomechanically Consistent and Transferable Coarse-Graining of Polystyrene Stereoisomers”, Macromolecules, 2015, 48(9), 3057-3068.
6. W. Xia, S. Keten, “Size-dependent Mechanical Behavior of Free-Standing Glassy Polymer Thin Films”, Journal of Materials Research, 2015, 30(1), 36-45. (Invited for a focus issue on “Soft Nanomaterials”)
5. L. Ruiz†, W. Xia†, Z. Meng, S. Keten, “A Coarse-Grained Model for the Mechanical Behavior of Multi-layer Graphene”, Carbon, 2015, 82, 103-115.
4. W. Xia, D. Hsu, S. Keten, “Dependence of Polymer Thin Film Adhesion Energy on Cohesive Interactions between Chains”, Macromolecules, 2014, 47(15), 5286-5294.
3. D. Hsu, W. Xia, S. Arturo, S. Keten, “A Systematic Method for Thermomechanically Consistent Coarse-Graining: A Universal Model for Methacrylate-based Polymers”, Journal of Chemical Theory and Computation, 2014, 10(6), 2514-2527.
2. W. Xia, S. Keten, “Coupled Effects of the Substrate Adhesion and Intermolecular Forces on Polymer Thin Film Glass-Transition Behavior”, Langmuir, 2013, 29(41), 12730–12736.
1. W. Xia, S. Mishra, S. Keten, “Substrate vs. Free Surface: Competing Effects on the Glass Transition of Polymer Thin Films”, Polymer, 2013, 54(21), 5942–5951.
Book and Book Chapters
6. Y. Liao, L. Ruiz Pestana, W.Xia*, “Multiscale Modeling of Supramolecular Assemblies of 2D Materials“, Fundamentals of Multiscale Modeling of Structural Materials, Edited by W. Xia, L. Ruiz Pestana, Elsevier Inc. 2022, p. 389-423, ISBN: 9780128230213.
5. K.N. Keya, A. Arshad, S.A. Tolba, W. Nie, A. Alesadi, L. Ruiz Pestana, W.Xia*, “Machine Learning in Materials Modeling and Design“, Fundamentals of Multiscale Modeling of Structural Materials, Edited by W. Xia, L. Ruiz Pestana, Elsevier Inc. 2022, p. 203-236, ISBN: 9780128230213.
4. Z. Li, Y. Wang, A. Alesadi, L. Ruiz Pestana, W.Xia*, “Particle-based Mesoscale Modeling and Coarse-Graining Methods“, Fundamentals of Multiscale Modeling of Structural Materials, Edited by W. Xia, L. Ruiz Pestana, Elsevier Inc. 2022, p. 75-111, ISBN: 9780128230213.
3. Ruiz Pestana, Y. Liao, Z. Li, W.Xia, “Atomistic Molecular Modeling Methods“, Fundamentals of Multiscale Modeling of Structural Materials, Edited by W. Xia, L. Ruiz Pestana, Elsevier Inc. 2022, p. 37-73, ISBN: 9780128230213.
2. F. Fatima, Y. Liao, S.A. Tolba, L. Ruiz Pestana, W.Xia*, “Electronic Structure and Density Functional Theory“, Fundamentals of Multiscale Modeling of Structural Materials, Edited by W. Xia, L. Ruiz Pestana, Elsevier Inc. 2022, p. 3-35, ISBN: 9780128230213.
1. W. Xia, L. Ruiz Pestana, “Fundamentals of Multiscale Modeling of Structural Materials”, Edited by W. Xia, L. Ruiz Pestana, Elsevier Inc. 2022, ISBN: 9780128230213.
Xia Research Group 