#1Zhiqiang Cao(USM: University of Southern Mississippi)H-Index: 10
#2Zhaofan Li(NDSU: North Dakota State University)H-Index: 3
Last. Xiaodan Gu(USM: University of Southern Mississippi)H-Index: 29
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Although considerable progress has been made to optimize the optoelectronic properties of conjugated polymers (CPs), the rational design of CPs with tailored physical properties for end-use applica...
#1Zhaofan Li(NDSU: North Dakota State University)H-Index: 3
#2Wenjie Xia(NDSU: North Dakota State University)H-Index: 20
Abstract Owing to the impressive mechanical properties and renewability, nanocellulose has been increasingly used for the development of lightweight materials in various applications. Here, we present a coarse-grained (CG) modeling study for investigations of mechanical performance of cellulose-based bulk material consisting of disordered cellulose nanocrystals (CNCs), forming a porous network microstructure. The simulation results reveal that increasing density and cohesive interaction between ...
Essentially all research done to date on the mechanical properties of polymeric semiconductors (e.g., for organic photovoltaics and thin-film transistors) has had the underlying goal of increasing ...
#1Wen-Sheng Xu(CAS: Chinese Academy of Sciences)H-Index: 13
#2Jack F. Douglas(NIST: National Institute of Standards and Technology)H-Index: 91
Last. Xiaolei Xu(CAS: Chinese Academy of Sciences)H-Index: 7
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Motivated by empirical observations suggesting that changes in the activation volume ΔV# upon varying temperature (T), determined from the pressure (P) dependence of the segmental structural relaxa...
#1Song Zhang(USM: University of Southern Mississippi)H-Index: 13
#2Yu-Hsuan Cheng(NTUST: National Taiwan University of Science and Technology)H-Index: 4
Last. Xiaodan Gu(USM: University of Southern Mississippi)H-Index: 29
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Mechanical failure of π‐conjugated polymer thin films is unavoidable under cyclic loading conditions, due to intrinsic defects and poor resistance to crack propagation. Here, the first tear‐resistant and room‐temperature self‐healable semiconducting composite is presented, consisting of conjugated polymers and butyl rubber elastomers. This new composite displays both a record‐low elastic modulus (<1 MPa) and ultrahigh deformability with fracture strain above 800%. More importantly, failure behav...
#1Ge Qu(UIUC: University of Illinois at Urbana–Champaign)H-Index: 9
#2Kyung Sun Park(UIUC: University of Illinois at Urbana–Champaign)H-Index: 12
Last. Ying Diao(UIUC: University of Illinois at Urbana–Champaign)H-Index: 34
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Interfacial out-of-plane molecular orientation critically influences the electronic performance of organic semiconductor thin films. The appearance of a lyotropic liquid crystalline (LC) mesophase ...
Understanding the deformational and failure behaviors of thermoplastic semicrystalline polymers is crucial due to the practical usages in various engineering applications. Taking isotactic polypropylene (iPP) as a semicrystalline polymer model system, atomistically informed coarse‐grained (CG) molecular dynamics (MD) simulations are employed to investigate the creep behavior of iPP. The simulations reveal that there exists a threshold stress of about 20.0 MPa, above which the maximum strain of i...
Using both coarse-grained (CG) and fine-grained (FG) simulations we show how strain hardening in polymeric glasses under uniaxial extension arises from highly stretched strands that form as the polymer chains deform subaffinely on increasing length scales as strain increases. The coarse-grained simulations are performed using the hybrid Brownian dynamics method (HBD) [Zou, W.; Larson, R. G. Soft Matter 2016, 3, 3853–3865] with 10–30 coarse-grained springs per polymer chain, while the fine-graine...
This work was supported by Air Force Office of Scientific Research (Grant No. FA9550-18-1-0143) for financial support. M.N. acknowledges financial support from the European Commission through a Marie-Curie Individual Fellowship (EC Grant Agreement Number: 747461). H.T. was supported by an appointment to the Intelligence Community Postdoctoral Research Fellowship Program at Stanford University, administered by Oak Ridge Institute for Science and Education through an interagency agreement between ...
The microscopic structure of high mobility semiconducting polymers is known to be essential for their performance but it cannot be easily deduced from the available experimental data. A series of short oligomers of diketopyrrolopyrrole (DPP)-based materials that display high charge mobility are studied by molecular dynamics simulations to understand their local structuring at an atomic level. Different analyses are proposed to compare the ability of different oligomers to form large aggregates a...
Last. Dmitri S. Kilin(NDSU: North Dakota State University)H-Index: 23
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In this study, we focus on computational predictions of the electronic and optical properties of a one-dimensional periodic model of a single chain of a diketopyrrolopyrrole (DPP)-based conjugated polymer (PDPP3T) as a function of electronic configuration changes due to charge injection. We employ density functional theory (DFT) to explore the ground-state and excited-state electronic properties as well as optical properties influenced by charge injection. We utilize both the Heyd-Scuseria-Ernze...
