Chengkai Li

Bio: Chengkai Li is an academic researcher from Queensland University of Technology. The author has contributed to research in topics: Polymer nanocomposite & Nanocomposite. The author has an hindex of 2, co-authored 3 publications receiving 9 citations.

Effective enhancement of a carbon nanothread on the mechanical properties of the polyethylene nanocomposite

Abstract: The mechanical performance of nanomaterial-reinforced polymer nanocomposites is a prerequisite for their engineering implementations, which is largely determined by the interfacial load transfer efficiency. This work investigates the role of the nanofillers via molecular dynamics simulations under different deformation scenarios, mimicking a maximum and minimum load transfer scenario from the polymer matrix. On the basis of the polyethylene (PE) nanocomposite reinforced by a new nanofiller-carbon nanothread (NTH), we find that the loading conditions dominantly determine its enhancement effect on the mechanical properties of the PE nanocomposite. Under tensile deformation, the ultimate tensile strength of the PE nanocomposite receives around 61 to 211% increment when the filler deforms simultaneously with the PE matrix. However, such enhancement is largely suppressed when the NTH is deforming nonsimultaneously. Similar results are observed from the compressive deformation. Specifically, both morphology and functionalization are found to alter the enhancement effect from the NTH fillers, while also relying on the loading directions. Overall, this work provides an in-depth understanding of the role of the nanofiller. The observations signify the importance of establishing effective load transfer at the interface, which could benefit the design and fabrication of high-performance polymer nanocomposites.

Mechanical Properties of Single-Layer Diamond Reinforced Poly(vinyl alcohol) Nanocomposites through Atomistic Simulation

Abstract: Low-dimensional carbon nanostructures are ideal nanofillers to reinforce the mechanical performance of polymer nanocomposites due to their excellent mechanical properties. Through molecular dynamics simulations, the mechanical performance of poly(vinyl alchohol) (PVA) nanocomposites reinforced with a single-layer diamond – diamane is investigated. It is found the PVA/diamane exhibits similar interfacial strengths and pull-out characteristics with the PVA/bilayer-graphene counterpart. Specifically, when the nanofiller is fully embedded in the nanocomposite, it is unable to deform simultaneously with the PVA matrix due to the weak interfacial load transfer efficiency, thus the enhancement effect is not significant. In comparison, diamane can effectively promote the tensile properties of the nanocomposite when it has a laminated structure as it deforms simultaneously with the matrix. With this configuration, the interlayer sp3 bonds endows diamane with a much higher resistance under compression and shear tests, thus the nanocomposite can reach very high compressive and shear stress. Overall, enhancement on the mechanical interlocking at the interface as triggered by surface functionalization is only effective for the fully embedded nanofiller. This work provides a fundamental understanding of the mechanical properties of PVA nanocomposites reinforced by diamane, which can shed lights on the design and preparation of next generation high-performance nanocomposites.

Tensile Performance of Polymer Nanocomposites with Randomly Dispersed Carbon Nanothreads

Abstract: Low-dimensional nanostructures have been widely used as reinforcements for polymer nanocomposites. However, a majority of studies have considered the samples containing a single nanofiller or perfe...

Mechanical properties of polymer nanocomposites with randomly dispersed and cross-linked two-dimensional diamond

Abstract: Polymer nanocomposites with excellent mechanical performances have been increasingly sought after in engineering applications such as biotechnology, aerospace, and automotive areas. Through molecular dynamics (MD) simulation, this work systematically assessed the tensile performance of poly(methyl methacrylate) (PMMA) nanocomposite reinforced by randomly dispersed two-dimensional diamond-diamane. It is found that randomly dispersed diamane effectively enhances the tensile properties of PMMA with surface functionalization, and the enhancement effect can be remarkably augmented by cross-linking. Simulations reveal that the enhancement effect can be effectively tailored by the alignment of the diamane fillers. The PMMA nanocomposites exhibit much better tensile performance when the diamane fillers are uniformly aligned along the in-plane direction of the filler. Additional investigations show that larger diamane filler is preferred without cross-linking, while smaller diamane filler should be considered when cross-linking is present. Overall, the impacts of different factors on the tensile properties of PMMA nanocomposites are analysed in-depth in this work, which provides atomistic insights for the preparation of polymer nanocomposites with desired mechanical properties.

Fast parallel algorithms for short-range molecular dynamics

Abstract: Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

The best features of diamond nanothread for nanofibre applications

Abstract: Carbon fibres have attracted interest from both the scientific and engineering communities due to their outstanding physical properties Here we report that recently synthesized ultrathin diamond nanothread not only possesses excellent torsional deformation capability, but also excellent interfacial load-transfer efficiency Compared with (10,10) carbon nanotube bundles, the flattening of nanotubes is not observed in diamond nanothread bundles, which leads to a high-torsional elastic limit that is almost three times higher Pull-out tests reveal that the diamond nanothread bundle has an interface transfer load of more than twice that of the carbon nanotube bundle, corresponding to an order of magnitude higher in terms of the interfacial shear strength Such high load-transfer efficiency is attributed to the strong mechanical interlocking effect at the interface These intriguing features suggest that diamond nanothread could be an excellent candidate for constructing next-generation carbon fibres

From Brittle to Ductile: A Structure Dependent Ductility of Diamond Nanothread

Abstract: As a potential building block for the next generation of devices or multifunctional materials that are spreading almost every technology sector, one-dimensional (1D) carbon nanomaterial has received intensive research interests. Recently, a new ultra-thin diamond nanothread (DNT) has joined this palette, which is a 1D structure with poly-benzene sections connected by Stone-Wales (SW) transformation defects. Using large-scale molecular dynamics simulations, we found that this sp3 bonded DNT can transit from a brittle to a ductile characteristic by varying the length of the poly-benzene sections, suggesting that DNT possesses entirely different mechanical responses than other 1D carbon allotropies. Analogously, the SW defects behave like a grain boundary that interrupts the consistency of the poly-benzene sections. For a DNT with a fixed length, the yield strength fluctuates in the vicinity of a certain value and is independent of the "grain size". On the other hand, both yield strength and yield strain show a clear dependence on the total length of DNT, which is due to the fact that the failure of the DNT is dominated by the SW defects. Its highly tunable ductility together with its ultra-light density and high Young's modulus makes diamond nanothread ideal for creation of extremely strong three-dimensional nano-architectures.

Effect of CNT volume fractions on nonlinear vibrations of PMMA/CNT composite plates: A multiscale simulation

Abstract: The volume fraction of the carbon nanotube (CNT) plays a key role in ensuring the performance of the CNT reinforced polymer composite, especially under the severe vibration, which leads to the resonance and failure of the composite structure. In this paper, a bottom-up multiscale method is adopted to study the effect of the CNT volume fractions on the nonlinear vibration of the poly (methyl methacrylate) (PMMA)/CNT composite. According to the molecular simulation, the longitudinal, transverse and shear moduli of the PMMA/CNT nanocomposites are found to increase with the increasing CNT volume fractions. Substituting the simulated moduli into the extended rule of mixtures (EROM), the efficiency parameters of the PMMA/CNT composite with various CNT volume fractions are derived based on a homogenization approach. The derived efficiency parameters are used in the functionally graded (FG)-based EROM to obtain the expressions of the longitudinal, transverse and shear moduli of the macroscopic composite plate, so as to obtain the constitutive equation for the nonlinear vibrations of the FG-based PMMA/CNT composite plate. The subsequent meshless simulation results demonstrate that the natural frequencies of the FG-based composite plate increase with the increasing volume fractions, whereas the ratios of the nonlinear to linear frequencies decrease. Using the bottom-up multiscale analysis, the macroscopic vibration responses are analyzed for the PMMA/CNT composites with the CNT volume fractions up to 9.0%, which provides a paradigm of the design of the PMMA/CNT composite by considering the CNT volume fraction effect.

Effect of CNT volume fractions on nonlinear vibrations of PMMA/CNT composite plates: A multiscale simulation

Abstract: The volume fraction of the carbon nanotube (CNT) plays a key role in ensuring the performance of the CNT reinforced polymer composite, especially under the severe vibration, which leads to the resonance and failure of the composite structure. In this paper, a bottom-up multiscale method is adopted to study the effect of the CNT volume fractions on the nonlinear vibration of the poly (methyl methacrylate) (PMMA)/CNT composite. According to the molecular simulation, the longitudinal, transverse and shear moduli of the PMMA/CNT nanocomposites are found to increase with the increasing CNT volume fractions. Substituting the simulated moduli into the extended rule of mixtures (EROM), the efficiency parameters of the PMMA/CNT composite with various CNT volume fractions are derived based on a homogenization approach. The derived efficiency parameters are used in the functionally graded (FG)-based EROM to obtain the expressions of the longitudinal, transverse and shear moduli of the macroscopic composite plate, so as to obtain the constitutive equation for the nonlinear vibrations of the FG-based PMMA/CNT composite plate. The subsequent meshless simulation results demonstrate that the natural frequencies of the FG-based composite plate increase with the increasing volume fractions, whereas the ratios of the nonlinear to linear frequencies decrease. Using the bottom-up multiscale analysis, the macroscopic vibration responses are analyzed for the PMMA/CNT composites with the CNT volume fractions up to 9.0%, which provides a paradigm of the design of the PMMA/CNT composite by considering the CNT volume fraction effect.