East China University of Science and Technology

Soochow University

California Institute of Technology

Department of Chemical Engineering 

Postdoctoral Scholar

Beijing University of Chemical Technology

Beijing University of Chemical Technology 

East China University of Science and Technology:

​Chemical Engineering Thermodynamics; 

Fundamental And Applications of Molecular Simulations.

Soochow University:

​Linear Algebra; 

Fundamental Physics; 

Complex Analysis.

(47) Hongguan Wu, Zhehui Jin, Xiaofei Xu*, Shuangliang Zhao*,Honglai Liu. Effect of competitive adsorption on the deformation behavior of nanoslit-confined carbon dioxide and methane mixtures. Chemical Engineering Journal. 2022, 431, 133963

(46) Yu Li, Leying Qing, Hongping Yu, Yangfeng Peng, Xiaofei Xu*, Ping Li, Shuangliang Zhao*. Dynamical density functional theory for solvation dynamics in polar solvent: Heterogeneous effect of solvent orientation. Chemical Engineering Science. 2021, 246, 116978

(45) Yuxin Chen, Xiaodong Yu, Liwei Chen, Shilin Liu, Xiaofei Xu, Shuangliang Zhao, Shilin Huang, Xuelin Tian*. Dynamic poly(dimethylsiloxane) brush coating shows even better antiscaling capability than the low-surface-energy fluorocarbon counterpart. Environmental Science & Technology. 2021, 55(13), 8839–8847

(44) Teng Zhao, Chongzhi Qiao, Xiaofei Xu, Shuangliang Zhao*. Self-consistent equations governing the dynamics of non-equilibrium binary colloidal systems. Chemical Engineering Science. 2021, 241(97), 116623

(43) Weiqiang Tang, Zijiang Dou, Yu Li, Xiaofei Xu, Shuangliang Zhao*. Transfer free energy of micro-hydrated ion-clusters from water into acetonitrile solvent. Chemical Engineering Science.  2021, 237, 116561

(42) Xianyu Song, Jianzhuang Zhou, Chongzhi Qiao, Xiaofei Xu, Shuangliang Zhao*, Honglai Liu. Engulfing behavior of nanoparticles into thermoresponsive microgels: A mesoscopic simulation study. 2021, 125(11), 2994-3004

(41) Xiangxiang Gao, Xiaofei Xu*. Salt effects on knot dynamics in polyelectrolyte solutions. 2022
(40) Weiqiang Tang, Peng Xie, Xiaofei Xu, Shuangliang Zhao*. Development and applications of reaction density functional theory. Journal of Chemical Industry and Engineering (China). 2021, 72(2), 633-652

(39) Teng Zhao, Leying Qing, TIng Long, Xiaofei Xu, Shuangliang Zhao*, Xiaohua Lu. Dynamical coupling of ion adsorption with fluid flow in nanopores. AIChE J. 2021, 67, e17266

(38) Weiqiang Tang, Hongping Yu, Teng Zhao, Leying Qing, Xiaofei Xu, Shuangliang Zhao*.  A dynamic reaction density functional theory for interfacial reaction-diffusion coupling at nanoscale. 2021, 236, 116513

(37) Xianyu Song, Jule Ma, Ting Long, Xiaofei Xu, Shuangliang Zhao*, Honglai Liu. Mechanochemical cellular membrane internalization of nanohydrogels: A large-scale mesoscopic simulation. ACS Applied Materials & Interfaces. 2021, 13(1), 123-134

(36) Qiyuan Qiu, Xiaofei Xu*, Yanwei Wang*. Theoretical modeling of the phase behavior of partially charged polyelectrolyte solutions with salt. 2021, 30, 2000098

(35) Lu Li, Teng Zhao, Leying Qing, Hongping Yu, Xiaofei Xu*, Ping Li, Shuangliang Zhao*. Solvation dynamics in simple fluids: Effect of solute size and potential. Chemical Engineering Science. 2021, 232, 116371

(34) Chongzhi Qiao, Xiaochen Yu, Xianyu Song, Teng Zhao, Xiaofei Xu, Shuangliang Zhao*, Keith E. Gubbins. Enhancing gas solubility in nanopores: A combined study using classical density functional theory and machine learning. Langmuir, 2020, 36(29), 8527-8536

(33) Xiaofei Xu, Qiyuan Qiu, Changjie Lu, Shuangliang Zhao*. Responsive properties in polyelectrolyte- grafted nanochannels:  Effects of dispersion interaction and salt concentration. Journal of Chemical Engineering Data, 2020, 65 (12), 5708-5717

(32) Changjie Lu, Weiqiang Tang, Zijiang Dou, Peng Xie, Xiaofei Xu*, Shuangliang Zhao*. A reaction density functional theory study of solvent effects on keto-enol tautomerism and isomerization in pyruvic acid. Chinese Journal of Chemical Engineering, 2021, 31, 10–16

(31) Xiaofei Xu*, Hao Shi, Fuhan Wang. Near-critical phase behaviors in polyelectroylte solutions: Effect of charge fluctuations. Journal of Physical Chemistry B, 2020, 124 (20), 4203–4210

(30) Xiaofei Xu*. Phase behaviors in compressible polymer blends. Journal of Physical Chemistry B, 2020, 124 (25), 5292–5300

(29) Weiqiang Tang, Jihao Zhao, Peng Jiang, Xiaofei Xu, Shuangliang Zhao*, Zhangfa Tong. Solvent effects on the symmetric and asymmetric SN2 reactions in acetonitrile solution: A reaction density functional theory study. Journal of Physical Chemistry B, 2020, 124 (15), 3114–3122

(28) Xiaofei Xu*, Xiangxiang Gao.  Polymer knot in solution near the θ point. Journal of Physical Chemistry B, 2020, 124 (13), 2723–2729

(27) Peng Jiang, Hongguan Wu, Leying Qing, Xiaofei Xu, Zhehui Jin, Li Yang, Shuangliang Zhao*. Wetting transition of ionic substrate by modulating surface charge distribution.  Langmuir, 2020, 36 (13), 3667–3675

(26) Fuhan Wang, Xiaofei Xu*, Shuangliang Zhao*. Complex coacervation in asymmetric solutions of polycation and polyanion. Langmuir, 2019, 35 (47), 15267–15274

(25) Jie Chu, Xiaofei Xu*. Bubble growth in poly(methyl methacrylate) and carbon dioxide mixture. Polymers, 2019, 11, 648

(24) Yibing Dai, Xiaofei Xu*. New nanostructure in heterogeneous ice nucleation. Journal of Physical Chemistry C, 2018, 122 (27), 15729–15732

(23) Yun Tian, Xiaofei Xu, Jianzhong Wu*. A thermodynamic route to efficient predictions of gas diffusivity. Langmuir, 2017, 33(42), 11797–11803

(22) Yicen Liu, Yibing Dai, Xiaofei Xu*. The dynamics feature of incipient polymer collapse below the theta point.Journal of Physical Chemistry B, 2017, 121(40), 9469–9475

(21) Xiaofei Xu*, Yibing Dai. Stabilization and antifouling of polymer films on a planar surface by CO2 pressurization. Journal of Physical Chemistry B, 2017, 121(1), 314–321

(20) Yibing Dai, Xiaofei Xu*, Yicen Liu. Density fluctuations of carbon dioxide in cylindrical nanopore. Journal of Physical Chemistry C, 2016, 120 (17), 9520–9526

(19) Yicen Liu, Xiaofei Xu*. Validity of density-functional theory to study drying transition. Molecular Physics, 2016, 114 (16-17), 2373–2381

(18) Xiaofei Xu, Diego E. Cristancho, St´ephane Costeux, Zhen-Gang Wang*. Density-functional theory for mixtures of AB random copolymer and CO2. Macromolecules, 2015, 48 (16), 6035–6046

(17) Xiaofei Xu, Diego E. Cristancho, St´ephane Costeux, Zhen-Gang Wang∗. Nanoparticle solvation in Polymer-CO2 Mixtures. Journal of Physical Chemistry B, 2014,118 (28), 8002–8007

(16) Xiaofei Xu, Christina L. Ting, Isamu Kusaka, Zhen-Gang Wang*. Nucleation in polymers and soft matter. Annual Review of Physical Chemistry, 2014, 65, 449–475

(15) Xiaofei Xu, Diego E. Cristancho, St´ephane Costeux, Zhen-Gang Wang*. Bubble nucleation in polymer-CO2 mixtures. Soft Matter 2013, 9 (40), 9675–9683

(14) Xiaofei Xu, Diego E. Cristancho, St´ephane Costeux, Zhen-Gang Wang*. Discontinuous bubble nucleation due to metastable phase transition in polymer-CO2 Mixtures. Journal of Physical Chemistry Letter, 2013, 4 (10), 1639–1643

(13) Jian Jiang, Xiaofei Xu, Dapeng Cao*. Density-functional theory for inhomogeneous ring polymeric fluids. Physical Review E, 2012, 86 (4), 041805

(12) Xiaofei Xu, Diego E. Cristancho, St´ephane Costeux, Zhen-Gang Wang*. Density-functional theory for polymer-carbon dioxide mixtures: A perturbed-chain SAFT approach. Journal of Chemical Physics, 2012, 137 (5), 054902

(11) Xiaofei Xu, Diego E. Cristancho, St´ephane Costeux, Zhen-Gang Wang*. Density-functional theory for polymer-carbon dioxide mixtures. Industrial & Engineering Chemistry Research, 2012, 51 (9), 3832– 3840

(10) Jian Jiang, Xiaofei Xu, Jinyang Huang, Dapeng Cao*. Density-functional theory for rod-coil polymers with different size segments. Journal of Chemical Physics, 2011, 135 (5), 054903

(9) Xiaofei Xu, Dapeng Cao*, Jianzhong Wu*. Density-functional theory for predicting polymeric forces against surface fouling. Soft Matter, 2010, 6 (19), 4631–4646

(8) Xiaofei Xu, Dapeng Cao*. Density-functional theory for inhomogeneous hyperbranched polymeric fluids: Polydisperse effect of degree of branching. Journal of Chemical Physics, 2010, 133 (12), 121101

(7) Xiaofei Xu, Dapeng Cao*. Thermodynamic stability of polypeptides folding within modified cylin- drical nanopores: A density functional study. The European Physical Journal E, 2010, 32 (3), 307–318

(6) Xiaofei Xu, Dapeng Cao*. Multiscaled density-functional theory for helical polymers.  Journal of Chemical Physics, 2009, 131 (5), 054901

(5) Xiaofei Xu, Dapeng Cao*. Density-functional theory for adsorption of colloids on the polymer- tethered surfaces: Effect of polymer chain architecture. Journal of Chemical Physics, 2009, 130 (16), 164901

(4) Xiaofei Xu, Pu Wen, Lanxi Xu, Dapeng Cao*. Occurrence of Taylor vortices in the flow between two rotating conical cylinders. Communications in Nonlinear Science and Numerical Simulations, 2010, 15 (5), 1228–1239

(3) Xiaofei Xu, Dapeng Cao*, Xianren Zhang, Wenchuan Wang. A universal version of density- functional theory for polymers with complex architecture. Physical Review E, 2009, 79 (2), 021805

(2) Xiaofei Xu, Dapeng Cao*, Wenchuan Wang. Orientation of rod molecules in selective slits:  A density-functional theory. Journal of Physics: Condensed Matter, 2008, 20 (42), 425221

(1) Xiaofei Xu, Lanxi Xu*, A numerical simulations of flow between two rotating coaxial frustum cones. Communications in Nonlinear Science and Numerical Simulations, 2009, 14 (6), 2670–2676