查看更多>>摘要：An analysis of reaction mechanisms and kinetics of the CH3OC2H5 + H, CH3OC2H5 + CH3. and CH3OC2H5 + O (3P) reactions has been examined. The M06-2X/cc-pVTZ level of theory has been used to calculate the geometries of all species and the standard reaction Gibbs free energy was calculated at the same theory. Fifteen reaction channels have been described, including the H-abstraction channels and CH3-transfer channels. Electronic en-ergies were refined by CCSD(T)/CBS method and the rate coefficients were calculated using CVT/SCT method. For the title reactions, the H-abstraction channels from the -CH2 group were identified as major reaction channels.
查看更多>>摘要：To provide insights into the receptor-mediated endocytosis of virus-like nanoparticles (VLPs), we carried out a series of in silico dissipative particle dynamics (DPD) simulations on the interaction of lipid membrane and VLPs with varying spike length and spike number. Of great interest is that the VLP endocytosis is facilitated by short spikes but hindered by long spikes, showing a "biphasic effect ". With scrutinizing the endocytosis pathway and dynamic behavior of receptors, we clarified molecular mechanisms underlying the biphasic effect. These results demonstrate the importance of nanotopography on cellular internalization, which could inspire future manipulation of VLPs for biomedical applications.
查看更多>>摘要：In this study, the interface structures, atom-resolved magnetism, density of states (DOS), and spin polarization of atomic terminations in the MXene bilayer Fe2NO2Hx(x = 1.5, 1)/Ti2CO2 heterojunction were comprehensively investigated using first-principles calculations. The various interface relaxed atomic position behaviors of the atomic terminations were studied. Moreover, the atom-resolved spin magnetic moments of the magnetic atoms were changed due to the rehybridization caused by interface symmetry breaking. Further analysis on DOS and projected DOS indicated that the MXene bilayer Fe2NO2H/Ti2CO2 heterojunction interface preserved 100% spin polarization, indicating that the heterostructure has more advantages in spintronics applications.
查看更多>>摘要：Based on the first-principles density functional theory combined with the nonequilibrium Green's function methodology, we have designed and investigated the spin-polarized transport properties of an all-carbon mo-lecular device, in which a C60 fullerene is sandwiched between two ferromagnetic zigzag-edge graphene nano-ribbon electrodes. The results show that the spin-polarized properties are strongly dependent on the external magnetic field modulation and spin-filtering, giant magnetoresistance and spin-rectifying effects are realized in this device. The mechanisms are proposed for these interesting phenomena. These results demonstrate that the designed all-carbon device holds great potentials in the development of multifunctional molecular spintronic device.
Sasikala, VadivelVignesh, ShanmugamSundar, Jeyaperumal KalyanaMassoud, Ehab El Sayed...
10页
查看更多>>摘要：This report investigates infinite three-dimensional D-histidine based bio-metal organic framework single crystal (DHTZn) for versatile applications. Sorption analysis at different temperatures indicates DHTZn crystal has excellent adsorption capacity for CO2 & nbsp;(462 cm(3) g(-1) at 273 K and 379 cm(3) g(-1) at 298 K) when compared to N2 (230 cm(3) g-1 & nbsp;at 273 K and 188 cm(3) g(-1) at 298 K). The DHTZn was effectively sensing Cu2} ions, KSV value and detection limits are 4.24 x 105 M-1 and 0.0947 x 10- 7 M respectively. Based on the above outcomes, DHTZn crystal might be useful for selective sorption and separation of CO2 with Cu2+} ion sensing.
查看更多>>摘要：In this work, novel visible-light responsive beta-Bi2O3/Ag2WO4 p-n heterojunction photocatalysts were prepared by a simple in situ deposition method and characterized using XRD, FT-IR, SEM, TEM, XPS, UV-vis and PL. The uniform deposition of Ag2WO4 particles on beta-Bi2O3 flakes to form heterojunctions, exhibited excellent photo-catalytic activity for the degradation of methylene blue (MB) under visible light in 30 min. Compared with pure beta-Bi2O3 and Ag2WO4 samples, the kinetic reaction rate constant of MB degradation by beta-Bi2O3/Ag2WO4 was 48.47 times higher than that of beta-Bi2O3, and the degradation rate was as high as 98.8% with good cycling stability.
查看更多>>摘要：DLPNO-CCSD(T) calculations coupled with the exact diagonalization of spin Hamiltonian matrix elucidated two right (R)-opened structures with the low spin (LS) (S = 1/2, g = 2) and intermediate spin (IS) (S = 5/2, g > 4) state and two left (L)-opened structures with the IS (S = 5/2, g = 4; S = 7/2, g > 4) and high spin (HS) (S = 13/2) state. Multiple intermediates in the S-2 state revealed by DLPNO-CCSD(T) are compatible with the complex EPR, EXAFS, and XFEL results for the S-2 state, indicating proton transfer coupled spin transitions of the CaMn4Ox cluster in OEC of PSII.
查看更多>>摘要：The adsorption behavior of CO2 molecules on B-38 fullerene is investigated using density functional theory calculations. It is found that CO2 molecules act as a Lewis acid and are chemisorbed on the B-B bond surrounding the hexagon holes of B-38. The stability of the CO2 adsorbed structures is assessed at different temperatures and pressures. Under P-0 = 0.1 Mpa, the CO2 adsorption capacity of B-38 is 17.04 and 2.43 mol/kg(B-38) at T = 200 and 300 K, respectively. The larger adsorption energy of CO2 compared to H-2, N-2, and CH4 molecules suggests that B-38 fullerene might be used to separate CO2 from gas mixtures.
查看更多>>摘要：Emulsion polymerization techniques have been identified as the potential synthetic methods for the preparation of polymer nanogels. Poly(2-diisopropylaminoethyl meth-acrylate) (PDPA) nanogels were prepared via emulsion polymerization in the presence of surfactants. The effects of different parameters (e.g., monomer and surfactant content, crosslinker, initiator, and pH) on nanogel size were investigated. By controlling these factors, the monodispersed nanogels with desired-size could be obtained. This study could shed light on future applications of the nanogels and the further developments of highly interesting concepts, and further promotes the development of controlled drug release, tissue engineering, and regenerative medicine.
查看更多>>摘要：A quantum-mechanical model for describing a hydrogen atom confined to a soft-wall cuboidal potential energy trap is implemented. Explicitly correlated Gaussian functions are used to expand the hydrogen wave functions that are symmetry-adapted with respect to the symmetry elements of the trapping potential. The calculations are performed without assuming the Born-Oppenheimer approximation. The electronic and nuclear densities of the calculated states are visualized using one-particle density plots. The approach enables to describe the behavior of a trapped hydrogen atom and, when extended to multiple hydrogen molecules, has potential for application in the theoretical modeling of the hydrogen storage phenomenon.
NSTL
Elsevier