Monolayer molybdenum disulfide (MoS₂) has obtained much attention recently and is expected to be widely used in flexible electronic devices. Due to inevitable bending in flexible electronic devices, the structural and electronic properties would be influenced by tensile strains. Based on the density functional theory (DFT), the structural and electronic properties of monolayer MoS₂ with a sulfur (S)-vacancy is investigated by using first-principles calculations under uniaxial tensile strain loading. According to the calculations of vacancy formation energy, two types of S-vacancies, including one-sulfur and two-sulfur vacancies, are discussed in this paper. Structural analysis results indicate that the existence of S-vacancies will lead to a slightly inward relaxation of the structure, which is also verified by exploring the change of charge density of the Mo layer and the decrease of Young’s modulus, as well as the ultimate strength of monolayer MoS₂. Through uniaxial tensile strain loading, the simulation results show that the band gap of monolayer MoS₂ decreases with increased strain despite the sulfur vacancy type and the uniaxial tensile orientation. Based on the electronic analysis, the band gap change can be attributed to the π bond-like interaction between the interlayers, which is very sensitive to the tensile strain. In addition, the strain-induced density of states (DOS) of the Mo-d orbital and the S-p orbital are analyzed to explain the strain effect on the band gap.

Atomistic simulations are capable of providing insights into physical mechanisms responsible for mechanical properties of the transition metal of Tantalum (Ta). By using molecular dynamics (MD) method, temperature and pressure dependences of the elastic properties of Ta single crystals are investigated through tensile loading. First of all, a comparative study between two types of embedded-atom method (EAM) potentials is made in term of the elastic properties of Ta single crystals. The results show that Ravelo-EAM (Physical Review B, 2013, 88: 134101) potential behaves well at different hydrostatic pressures. Then, the MD simulation results based on the Ravelo-EAM potential show that Ta will experience a body-centered-cubic (BCC) to face-centered-cubic (FCC) phase transition before fracture under tensile loading at 1 K temperature, and model size and strain rate have no obvious effects on tensile behaviors of Ta. Next, from the simulation results at the system temperature from 1 to 1500 K, it can be derived that the elastic modulus of E100 linearly decrease with the increasing temperature, while the yielding stress decrease with conforming a quadratic polynomial formula. Finally, the pressure dependence of the elastic properties is performed from 0 to 140 GPa and the observations show that the elastic modulus increases with the increasing pressure overall.

The synthesis of hemicelluloses-g-polyacrylamide (PAM) was carried out in diluted alkaline aqueous solution via free radical copolymerization initiated by redox initiator composed of potassium persulfate (KPS)/sodium thiosulfate (Na₂S₂O₃). The less substituted hemicelluloses, l-arabino-4-O-methyl-d-glucurono-d-Xylan (wis-AGX), are the main components of the hemicelluloses isolated from corncobs by the ultrasound-assisted diluted alkali extraction method and exhibit poor water solubility, which largely limit their applications. The factors, such as the initiator dosage, the monomer concentration, and the reaction time, which influenced both the grafting percent and the grafting efficiency, were investigated. The chemical structure and thermal and macromolecular weight properties of the graft copolymers were characterized by Fourier transform infrared spectrometer (FT-IR), ¹H nuclear magnetic resonance spectroscopy (NMR), thermogravimetric analysis (TGA), and gel permeation chromatography (GPC). The results indicated that the PAM moieties were successfully introduced into the side chains of the hemicelluloses, and the graft copolymers showed good solubility in water. Such modification is suggested to find a possible new way for broadening applications of water-insoluble hemicelluloses, and the resultant graft copolymers might have potential applications, such as gels, films, adsorbents, coatings, or drug delivery systems.