FengChao Wang’s research while affiliated with Nanjing University of Science and Technology and other places

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Publications (70)


Oxygen- and proton-transporting open framework ionomer for medium-temperature fuel cells
  • Article

September 2024

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72 Reads

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1 Citation

Science

Jianwei Yang

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Hengyu Xu

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Jie Li

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Medium-temperature proton exchange membrane fuel cells (MT PEMFCs) operating at 100° to 120°C have improved kinetics, simplified thermal and water management, and broadened fuel tolerance compared with low-temperature PEMFCs. However, high temperatures lead to Nafion ionomer dehydration and exacerbate gas transportation limitations. Inspired by osmolytes found in hyperthermophiles, we developed α-aminoketone–linked covalent organic framework (COF) ionomers, interwoven with Nafion, to act as “breathable” proton conductors. This approach leverages synergistic hydrogen bonding to retain water, enhancing hydration and proton transport while reducing oxygen transport resistance. For commercial Pt/C, the MT PEMFCs achieved peak and rated power densities of 18.1 and 9.5 Watts per milligram of Pt at the cathode at 105°C fueled with H 2 and air, marking increases of 101 and 187%, respectively, compared with cells lacking the COF.




Molecular dynamics (MD) simulations. (a) Snapshots from a typical MD simulation on two droplets with radii of 3.3 and 9.1 nm, connected by a carbon nanotube (CNT) with a radius of 1.5 nm and a length of L = 10.0 nm, which were captured at 0, 5, 10, and 11 ns, respectively. To impede the spreading of liquid droplets along the outer surface of the CNT, a baffle with lyophobic characteristics was positioned at each end of the CNT. The baffle features a central hole, whose radius corresponds to that of the CNT (see the Supporting Information). (b) Sketch of the driving mechanism. ΔP=PS−PL${{\Delta}}P = {P}_{\mathrm{S}} - {P}_{\mathrm{L}}$ originates from the Laplace pressure difference between two droplets of unequal radii (RS<RL${R}_{\mathrm{S}} &lt; {R}_{\mathrm{L}}$). (c) Variations in the flow rate and the Laplace pressure difference over time, for the CNT with a radius of 1.5 nm and a length of L = 10.0 nm. (More MD results for other lengths can be found in the Supporting Information.) The insets depict the variations in droplet radii.
Applicability of the Young–Laplace equation on the nanoscale. (a) The radial density profile of a droplet with a radius of 2.5 nm. The cyan region signifies the interior droplet, and R$R$ denotes the determined droplet radius. (b) The variation of the interior‐droplet density with the droplet curvature, with the dashed line indicating the linear fit. The inset illustrates a typical simulation model. (c) The normalized density of a liquid cube with respect to ρ0${\rho }_0$ as a function of the applied pressure, with a dashed line representing the linear fit. The inset shows the simulation setup. (d) The relationship between the Laplace pressure of the droplet and twice the curvature. The dashed line represents the theoretical prediction using the Young–Laplace equation.
End effect of liquid flow through carbon nanotubes (CNTs). (a) The flow rate through the CNTs as a function of the corresponding pressure gradient for varying L. The dashed lines represent the linear fit of the molecular dynamics (MD) results. (b) The slope of the fitted lines in Figure 3a as a function of L.
Validation of the proposed model. (a) Characterization of the steady‐state liquid flow. Variation in the number of liquid molecules in each droplet, liquid density, and flow rate within the carbon nanotube (CNT) during are normalized and represented from top to bottom panels. All these quantities were obtained in a molecular dynamics (MD) simulation of 500 ns on a CNT with a radius of 1.5 nm and a length of L = 30 nm. N0${N}_0$ is the initial number of each liquid droplet. ρC0${\rho}_{\mathrm{C}0}$ is the initial density of liquid confined in the CNT after the equilibrium run. Q0${Q}_0$ is the averaged flow rate in the steady state. (b) MD results (dots) of 1/Q$1/Q$ versus L$L$, with the dashed line indicating the linear fit. (c) Dependence of ΔPflow${{\Delta}}{P}_{{\mathrm{flow}}}$ (in %) on the channel length L$L$. (d) The flow rate Q$Q$ as a function of the Laplace pressure difference ΔP${{\Delta}}P$, with the dashed line indicating the linear fit using Equation (6). The dotted line gives the prediction using Equation (3).
A strategy to drive nanoflow using Laplace pressure and the end effect
  • Article
  • Full-text available

June 2024

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120 Reads

Nanofluidics holds significant potential across diverse fields, including energy, environment, and biotechnology. Nevertheless, the fundamental driving mechanisms on the nanoscale remain elusive, underscoring the crucial importance of exploring nanoscale driving techniques. This study introduces a Laplace pressure‐driven flow method that is accurately controlled and does not interfere with interfacial dynamics. Here, we first confirmed the applicability of the Young–Laplace equation for droplet radii ranging from 1 to 10 nm. Following that, a steady‐state liquid flow within the carbon nanotube was attained in molecular dynamics simulations. This flow was driven by the Laplace pressure difference across the nanochannel, which originated from two liquid droplets of unequal sizes positioned at the channel ends, respectively. Furthermore, we employ the Sampson formula to rectify the end effect, ultimately deriving a theoretical model to quantify the flow rate, which satisfactorily describes the molecular dynamics simulation results. This research enhances our understanding on the driving mechanisms of nanoflows, providing valuable insights for further exploration in fluid dynamics on the nanoscale.

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Moulding of nanosheets to prepare strong, densified bulk vdW materials
a, Using hBN as an example, a schematic showing the exfoliation of nanosheets (NSs) and subsequent moulding to form bulk vdW materials. b, Comparison of the compressive strengths of bulk hBN prepared by the direct moulding, spark plasma sintering (SPS) and HP from hBN particles, as well as by direct moulding from hBNNSs. The inset shows an optical photograph of moulded bulk hBN. Scale bar, 1 cm. c–f, Compressive strengths of directly moulded bulk MXene (c), bulk graphite (d), bulk MoS2 (e) and bulk WS2 (f) from nanosheets, compared with those moulded from unexfoliated platelets (diameter, 13 mm). All data with error bars are presented as mean value ± standard deviation obtained from three samples. g, Three-dimensional reconstructed void microstructure of moulded bulk hBN by nano-CT. Scale bar, 2 μm. h, HRTEM images of a cross-section of moulded bulk hBN. Scale bar, 2 nm. The left panel shows a folded hBN nanosheet forming a vdW interface at the contact area. The right panel shows an HRTEM image of five stacked hBNNSs that form vdW interfaces, indicated by the red dashed lines. The insets in both panels show drawings indicating the vdW interfaces.
Change in mechanical properties and microstructure of bulk hBN as a function of moulding temperature
a,b, Compressive strength (a) and flexural strength (b) of hBN moulded at different T values. The empty circles are data points from individual measurements. The colour-filled circles with error bars are presented as mean value ± standard deviation obtained from three samples. The plots in the insets are the corresponding strain–stress curves of bulk additive-free hBN fabricated by HP and directly moulded at 45 °C. The schematic in a and b show how the samples were tested in the compression and flexural bending tests. c, Cross-sectional SEM images of the bulk hBN moulded at 25 °C (left), 45 °C (middle) and 110 °C (right). Scale bar, 1 μm. A crack, indicated by a red dashed line and arrows, is seen in the hBN moulded at 110 °C. d, Azimuthal scan profiles of the hBN(002) peak derived from the wide-angle X-ray scattering patterns (right panels) of bulk hBN moulded at different T values. e, Hermans orientation factors and IOPs of bulk hBN moulded at different T values.
Source data
Understanding the role of water in the moulding of bulk hBN
a, TGA mass spectrometry analysis of hBNNSs. The inset shows the TGA curve. b, Compressive strength of bulk hBN moulded from hBNNSs with different n values. The inset compares the compressive strength of bulk hBNs moulded from hBNNSs with adsorbed water (RH = 58%), dehydrated hBNNSs and rehydrated hBNNSs (RH = 58%). c, Schematic of the densification and alignment processes of hBNNSs during moulding. d, Comparison of simulated shear stress during the sliding of two adjacent hBNNSs over each other with and without interlayer water molecules. The insets show snapshots of the sliding of two hBNNSs with hydrated (lower inset) and dry (upper inset) interfaces. e, ΔPc at different temperatures; the inset shows the pressure produced by nano-confined water on the hBNNS walls. All data with error bars are presented as mean value ± standard deviation obtained from three samples.
Source data
Processability of moulded bulk hBN and its thermal properties
a, Photograph of a directly moulded hBN sheet with dimensions of 100 mm × 100 mm ×5 mm. b, Picture of a broken bulk hBN plate repaired by filling hBNNSs in the broken areas (highlighted with blue lines) and a subsequent direct moulding (diameter, 13 mm). c, Pictures of a copper badge (left) that was used as the punch for imprinting an hBN plate (right) (diameter, 25 mm). d, Stability of thermal conductivity measured from a directly moulded hBN plate, where KT is the thermal conductivity measured at temperature T. The insets show the optical images of the hBN/polyvinyl alcohol (PVA), hBN/epoxy resin and directed moulded pure hBN plates (diameter, 25 mm) before and after heat treatment for 2 h at the temperatures shown.
Near-room-temperature water-mediated densification of bulk van der Waals materials from their nanosheets

March 2024

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560 Reads

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14 Citations

Nature Materials

The conventional fabrication of bulk van der Waals (vdW) materials requires a temperature above 1,000 °C to sinter from the corresponding particulates. Here we report the near-room-temperature densification (for example, ∼45 °C for 10 min) of two-dimensional nanosheets to form strong bulk materials with a porosity of <0.1%, which are mechanically stronger than the conventionally made ones. The mechanistic study shows that the water-mediated activation of van der Waals interactions accounts for the strong and dense bulk materials. Initially, water adsorbed on two-dimensional nanosheets lubricates and promotes alignment. The subsequent extrusion closes the gaps between the aligned nanosheets and densifies them into strong bulk materials. Water extrusion also generates stresses that increase with moulding temperature, and too high a temperature causes intersheet misalignment; therefore, a near-room-temperature moulding process is favoured. This technique provides an energy-efficient alternative to design a wide range of dense bulk van der Waals materials with tailored compositions and properties.


Enhancement of oil transport through nanopores via cation exchange in thin brine films at rock-oil interface

March 2024

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102 Reads

ADVANCES IN GEO-ENERGY RESEARCH

Interactions at the oil/brine/rock interfaces play a pivotal role in the mobility of crude oil within reservoir matrices. Unraveling the microscopic mechanisms of these interactions is crucial for ion-engineered water flooding in secondary and tertiary oil recovery. In this study, the occurrence and transport behavior of crude oil in kaolinite nanopores covered with thin brine films was investigated by molecular dynamics simulation. There is an apparent interface layered phenomenon for the liquid molecules in slit pores and the polar oil components primarily concentrate at the oil/brine interfacial region and form various binding connections with ions. The interfacial interactions between the polar oil components and brine ions exhibit an inhibitory effect on the transport of crude oil through nanopores. The interaction mechanism between acetic acid molecules and hydrated ions was elucidated by interaction modes and interaction intensity, which was proved to illustrate the flow difference in different brine film systems. Moreover, a strategy of exchanging the binding sites of divalent cations with acetic acid molecules by monovalent cations with a higher concentration was proposed. The cation exchange scheme was further validated, demonstrating an enhancement in the oil mobility within nanopores. These findings deepen our understanding of oil/brine/rock interfacial interactions and provide a significant molecular perspective on ion-engineered water flooding for enhanced oil recovery.



Pore-scale imbibition patterns in layered porous media with fractures

January 2024

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538 Reads

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6 Citations

The presence of fractures increases the difficulty of flow mechanisms analysis, and it remains unclear how fractures affect multiphase flow displacement in the layered rock matrix. Herein, a pore-scale imbibition model considering the layered matrix-fracture system is established using the phase-field method, where oil is displaced by a range of fluids with various properties. Two typical flow modes are carefully analyzed, depending on the locations of the fracture and the interfaces between different layers of the matrix: fracture is parallel to the interface (mode I), and it penetrates through the interface (mode II), which are dominated by the co-current imbibition and countercurrent imbibition mechanisms, respectively. Interestingly, the surface tension is found to be negatively correlated with the ultimate oil recovery rate for mode I and plays an opposite effect on that of mode II. For flow mode I, the conditions of lower injection rate, higher viscosity ratio, higher grain diameter ratio, and injection of the invading fluid from the larger pore throat size (positive direction flow) can improve oil recovery. For flow mode II, the fracture bifurcation angle has little effect on the positive direction flow, while it can significantly regulate the phase distribution in the negative direction flow. Based on scaling analysis of relating pore-filling events to displacement modes and the equilibrium relationship between capillary and viscous forces, two theoretical models are derived to predict the imbibition patterns, and the variation of the flow regime under various parameters in the typical layered matrix-fracture models is systematically concluded.


Citations (54)


... For the study of imbibition in the dual-porosity pore-fracture models, Farhadzadeh and Nick 39 used the VOF method to explore the role of fracture on the imbibition in a 2 D fractured porous medium. Zhou et al., 36 Jafari et al., 44 Zhu et al., 45 Liu et al., 46 Li et al., 47 and Wu et al. 48 used the PF method to simulate the recovery mechanism of imbibition in the 2 D conceptual pore-fracture models. ...

Reference:

Pore-scale numerical investigation on spontaneous imbibition in natural fracture with heterogeneous wettability using the volume of fluid method
Pore-scale imbibition patterns in layered porous media with fractures

... For any gas flow near a solid surface, there exists a thin layer known as the Knudsen layer (Shan et al. 2022;Qian, Wu & Wang 2023). The Knudsen layer thickness is approximately that of a few mean free paths. ...

A generalized Knudsen theory for gas transport with specular and diffuse reflections

... The force distribution of acetic acid molecules with divalent ions displays a broader span compared to that with monovalent ions, signifying a higher interaction intensity of direct binding with divalent ions than with monovalent ions, as illustrated in Fig. 6(a). Calculation of the average tangential force for acetic acid molecules with different cations and anions reveals a force hierarchy among cations: Mg 2+ > Ca 2+ > Na + , and among anions: SO 4 2− > Cl − , as depicted in Fig. 6(b), which is also consistent with previous experiment (Umadevi and Senthilkumar, 2014) and first-principles calculations (Cui et al., 2023). This observation further substantiates the earlier assumption that the interaction intensity of the oil/brine interface is contingent on the binding strength between single acetic acid molecules and hydrated ions. ...

Micromechanical mechanism of oil/brine/rock interfacial interactions based on first-principles calculations
  • Citing Article
  • July 2023

Journal of Molecular Liquids

... For a water bridge between two surfaces, although there is no water in the middle of the contact zone as shown in Fig. 1 which seems counterintuitive, it can be actually achieved with the help of RH-induced condensation [60][61][62][63][64]. Concretely speaking, the sphere initially touches the substrate in dry contact manner, and then vapor condenses on the contact edge in a humid condition. ...

Local molecular asymmetry mediated self-adaptive pinning force on the contact line
  • Citing Article
  • July 2023

Colloids and Surfaces A Physicochemical and Engineering Aspects

... However, the challenge lies in scaling up these methods, limiting their applicability in areas like gas separation, water treatment, and batteries, where large-scale, solution-processable multilayer 2D nanosheets are typically needed. 33,34 Therefore, it is imperative to develop general synthetic methodologies for producing large scale COF/ inorganic hybrids while preserving their 2D morphology and solution processability. ...

Pyro-layered heterostructured nanosheet membrane for hydrogen separation

... To investigate the effect of individual ions on the occurrence state and transport of crude oil in nanopores, four brine film systems was calculated, which are denoted as NaCl, CaCl 2 , MgCl 2 and MgSO 4 brine film system according to the ion composition of brine films covered on the kaolinite surfaces. In general, interfacial adsorption phenomena occur for liquid molecules in nanopores due to their strong interfacial interactions (Hong et al., 2023). The disparity in interfacial adsorption is contingent upon the interaction strength between the liquid molecules and pore surfaces (Hong et al., 2022). ...

Molecular Understanding on Migration and Recovery of Shale Gas/Oil Mixture through a Pore Throat
  • Citing Article
  • December 2022

Energy & Fuels

... Its capability of reducing experimental uncertainties and avoiding logistical challenges associated with flammable gases under high-temperature, high-pressure conditions makes it a valuable tool for UHS research and exploration. MD simulation has been used extensively to study CO 2 /CH 4 -brine-rock systems and predict interfacial properties of the wettability, [23][24][25][26] IFT, 27-31 surface adsorption, and nanoconfined diffusion [32][33][34][35][36] for the applications of CGS or CO 2 enhanced shale gas recovery. This study is motivated by the lack of H 2 property data in realistic reservoir conditions and understanding of the differences in properties as H 2 /CO 2 /CH 4 interacts with brine and/or rock. ...

Molecular geometry effect on gas transport through nanochannels: Beyond Knudsen theory
  • Citing Article
  • November 2022

Applied Surface Science

... Since it is a challenging work to understand these microscopic mechanisms by experimental tests, recently lots of scholars attempted to determine CH 4 /CO 2 adsorption behaviors using computational molecular simulation method at microscopic level, including both molecular dynamic (MD) and Grand Canonical Monte Carlo (GCMC) simulation. Prior researches mainly focused on sorbents (CH 4 and CO 2 ) on single material surface, such as activated-carbon material (Tenney and Lastoskie, 2006;Liu and Wilcox, 2012;Song et al., 2018), coal Lu et al., 2023), kerogen (Collell et al., 2014;Michalec and Lísal, 2016;Huang et al., 2018;Pang et al., 2019), illite Chong and Myshakin, 2018), montmorillonite (Yang et al., 2015;Hu et al., 2018;Wang and Huang, 2019), kaolinite Zhou et al., 2019), calcite (Sun et al., 2017;Cui et al., 2022). Song et al. (2018) performed GCMC simulation to study the influence of pore morphology and structure on the adsorption capacity of CH 4 , they found that different pore morphology characteristics exhibit diverse adsorption density and excess adsorption isotherm. ...

Molecular modeling on Gulong shale oil and wettability of reservoir matrix

Capillarity

... Crude oil can be divided into saturated oil, aromatics, resins, and asphaltenes [46]. Some simulation works construct oil mixtures by mixing four representative molecular models in specific proportions [47]. In this study, the oil mixture model is simplified. ...

Competitive adsorption of asphaltene and n-heptane on quartz surfaces and its effect on crude oil transport through nanopores
  • Citing Article
  • May 2022

Journal of Molecular Liquids

... ;而在工业领域,湿法 造粒和喷雾除尘都是基于液桥粘附实现颗粒团聚 [6][7][8] ,芯片毛细自组装则是利用液桥剪切变形的 横向恢复作用 [9,10] ,微/纳米通道内的流体输送也常以液桥的形式进行 [11][12][13] 。因此,研究液桥力学 行为不仅有利于解释一些自然现象,推进仿生技术发展,还对提高相关系统和装备的工作性能具 有重要的现实意义  。 长期以来,国内外学者针对拉伸过程中轴对称液桥力学特性开展了大量研究。Haines [14] 和 Fisher [15] 最早使用环形近似处理颗粒间液桥的液面轮廓,基于 Young-Laplace 方程求解液桥力。 虽然这种环形近似被证实只适用于液体体积和分离距离足够小的情况 [16] ,但为后续液桥理论研 究提供了坚实基础。Xiao 等人 [17] 试验考察了液桥力和液面曲率随分离距离的变化,指出液体体 积、分离距离和表面润湿性等因素对液桥力影响显著,且凹/凸液桥对这些因素的敏感度不同。 刘奉银等人 [18] 则采用 Surface Evolver 模拟系统分析了液桥力与液面轮廓参数的关系,特别关注 了接触线钉扎效应的影响。然而,这些研究都是针对液桥的拉伸状态,实质上液桥的剪切行为在 实际工况中也很常见。 区别于拉伸过程中轴对称液桥只在法向上存在作用力, 液桥在剪切作用下会发生明显的滞后 变形,固液界面上同时存在切向力和法向力。Moghadam 等人 [19] 模拟了纤维表面液桥剪切过程, 发现了切向力与剪切位移间的正相关关系。Tanaka 等人 [20] 和 Mastrangeli 等人 [21] 基于试验结果进 一步表明这种正相关性是线性递增,并基于表面自由能提出了切向力的近似表达式,明确了液桥 切向刚度。Lee 等人 [22] 本研究中液桥高度小于液体毛细长度,故不计重力 [25] ,且剪切过程中液体体积恒定,表面 自由能等于系统总能量。根据能量最小化原则,静力学状态下的液桥轮廓总是倾向于向能量更低 的状态演变,本文通过 SE 软件计算系统能量变化率,直接得到液桥力 [18,19,26] ...

Molecular transport under extreme confinement
  • Citing Article
  • June 2022

Science China Physics Mechanics and Astronomy