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991.
Matthew N. O'Brien Dr. Boya Radha Dr. Keith A. Brown Matthew R. Jones Prof. Chad A. Mirkin 《Angewandte Chemie (International ed. in English)》2014,53(36):9532-9538
Many nanoparticle adsorption processes are dictated by the collective interactions of surface‐bound ligands. These adsorption processes define how nanoparticles interact with biological systems and enable the assembly of nanoparticle‐based materials and devices. Herein, we present an approach for quantifying nanoparticle adsorption thermodynamics in a manner that satisfies the assumptions of the Langmuir model. Using this approach, we study the DNA‐mediated adsorption of polyvalent anisotropic nanoparticles on surfaces and explore how deviations from model assumptions influence adsorption thermodynamics. Importantly, when combined with a solution‐based van’t Hoff analysis, we find that polyvalency plays a more important role as the individual interactions become weaker. Furthermore, we find that the free energy of anisotropic nanoparticle adsorption is consistent across multiple shapes and sizes of nanoparticles based on the surface area of the interacting facet. 相似文献
992.
Xin Li Dr. Shuo-Qing Zhang Li-Cheng Xu Prof. Dr. Xin Hong 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(32):13355-13361
Radical C−H bond functionalization provides a versatile approach for elaborating heterocyclic compounds. The synthetic design of this transformation relies heavily on the knowledge of regioselectivity, while a quantified and efficient regioselectivity prediction approach is still elusive. Herein, we report the feasibility of using a machine learning model to predict the transition state barrier from the computed properties of isolated reactants. This enables rapid and reliable regioselectivity prediction for radical C−H bond functionalization of heterocycles. The Random Forest model with physical organic features achieved 94.2 % site accuracy and 89.9 % selectivity accuracy in the out-of-sample test set. The prediction performance was further validated by comparing the machine learning results with additional substituents, heteroarene scaffolds and experimental observations. This work revealed that the combination of mechanism-based computational statistics and machine learning model can serve as a useful strategy for selectivity prediction of organic transformations. 相似文献
993.
Dr. Zheng Deng Dr. Chang-Jong Kang Prof. Dr. Mark Croft Dr. Wenmin Li Dr. Xi Shen Dr. Jianfa Zhao Prof. Dr. Richeng Yu Prof. Dr. Changqing Jin Prof. Dr. Gabriel Kotliar Dr. Sizhan Liu Prof. Dr. Trevor A. Tyson Dr. Ryan Tappero Prof. Dr. Martha Greenblatt 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(21):8317-8323
Given the consensus that pressure improves cation ordering in most of known materials, a discovery of pressure-induced disordering could require recognition of an order–disorder transition in solid-state physics/chemistry and geophysics. Double perovskites Y2CoIrO6 and Y2CoRuO6 polymorphs synthesized at 0, 6, and 15 GPa show B-site ordering, partial ordering, and disordering, respectively, accompanied by lattice compression and crystal structure alteration from monoclinic to orthorhombic symmetry. Correspondingly, the long-range ferrimagnetic ordering in the B-site ordered samples are gradually overwhelmed by B-site disorder. Theoretical calculations suggest that unusual unit-cell compressions under external pressures unexpectedly stabilize the disordered phases of Y2CoIrO6 and Y2CoRuO6. 相似文献
994.
The airship structures made of multi-layer composite fabrics or membranes can offer the platform for earth observations, wireless communications and space research due to light weight and good mechanical performance. The structural safety and serviceability strongly depend on material properties and working conditions. Available studies are limited within service stress limits or are lack of suitable biaxial tensile constitutive models for understanding structural behavior. This paper thus focuses on a refined numerical model for determining inflation-burst behavior of composite airship structures considering new biaxial constitutive equations, novel failure criteria and manufacture factors.The differences between ideal and real forms of airship structures, e.g. volume difference, demonstrate the necessity for incorporating cutting-pattern effects in the initial numerical model. For structural analysis, stress distributions on real structural forms are different from those on ideal forms because of welding parts that can enhance local stiffness. The ultimate pressures are 56.7 kPa and 59.5 kPa for ideal and real structural forms. Structural breaking initiated at the maximum diameter of ideal structural forms propagates fast while welding parts can prevent breaking propagation for real structural forms. Therefore, the refined numerical model can reveal basic structural behavior and safety performance of airship structures in the inflation-burst processes. 相似文献
995.
Using rubber to toughen polylactide (PLA) is always accompanied by the sharp reduction in stiffness. Herein, PLA/poly (methyl methacrylate) grafted natural rubber (NR-PMMA) thermoplastic vulcanizates (TPVs) with balanced stiffness-toughness were fabricated. With the addition of 40 wt % NR-PMMA, the impact strength and tensile toughness of PLA/NR-PMMA TPV significantly improved to about 102.7 kJ/m2 and 66.1 MJ/m3, respectively, compared with those of 2.7 kJ/m2 and 2.4 MJ/m3 for the pure PLA. Meanwhile, the yielding stress was maintained at 34.5 MPa. Fourier transform infrared spectroscopy (FTIR) confirmed the formation of in-situ interfacial compatibilization between PLA and rubber phases. Both tensile and impact toughening mechanism were studied and deduced as considerable energy dissipation provided by the continuous rubber phase. Instrumented notched impact tests demonstrated that the energy dissipating in crack propagation process contributed to the main part of impact toughness. In addition, a novel toughening model based on bicontinuous structure was incorporated, which showed good applicability in predicting the impact strength of PLA/NR-PMMA TPVs. 相似文献
996.
This study is focused on multiscale characterization and constitutive parameters identification of selectively laser sintered PA12 specimens. The process parameters and change in crystallinity due to 3D printing were identified via differential scanning calorimetry (DSC). Tension, compression, shear, flexural and fracture tests performed on samples fabricated, both in 0° and 90° directions reveal that the tensile toughness of samples printed in 0° orientation, outperform samples printed in 90° orientation by an average of 24%. Cryogenically fractured samples were analyzed via SEM and micro-computed tomography to analyze 2D/3D defects and correlate the microstructure with macroscopic properties. The constitutive parameters for a strain-rate and temperature-dependent Three Network (TN) material model were identified using the measured mechanical properties. Furthermore, mechanical response of micro-architected Kelvin lattice structure was analyzed by Finite Element Method employing the TN constitutive model and the predictions were corroborated with measurements. 相似文献
997.
To capture viscoelastic behavior of polymeric damping materials based on limited dynamic mechanical analysis tests, a simple fractional temperature spectrum model representing the viscoelastic materials is proposed in this paper and experimental tests aims at stressing the validity of the model. The storage modulus, the loss modulus, and the loss factor, are established based on the five-parameter fractional derivative model and the time–temperature superposition principle. The dynamic mechanical tests of two polymeric materials are carried out to verify this temperature spectrum model. Results indicate a good agreement between the temperature spectrum model and experimental tests at various temperature conditions. Furthermore, thermodynamic coupling of the viscoelastic material is investigated by temperature rise calculation and vibration experiment test. Comparison analysis shows that the temperature rise model can simulate the temperature rise process for the shear vibration of the constrained damping, which provide references for the damping capability, thermal damage and failure of viscoelastic material. 相似文献
998.
999.
In the present study, the interfacial behavior of overmolded hybrid fiber reinforced polypropylene composites (hybrid composites) in the working temperature range from 23 °C to 90 °C was studied by experimental and constitutive methods. Monotonic and cycle loading-unloading single-lap-shear tests were employed to determine the interfacial properties of hybrid composites. The experimental results show that both interfacial shear strength and shear stiffness decrease with increasing working temperature. A regression function was adopted to evaluate the decaying degree of interfacial properties with increasing working temperature. The shear stress-displacement relationship under monotonic loading exhibits nonlinear behavior after an initial elastic region. The envelope lines of shear stress-displacement of hybrid composites under cyclic loading indicate that the nonlinearity in the curve is caused by the plastic deformation of polypropylene in the interphase region. A constitutive model was built to describe the nonlinear shear stress-displacement relation of hybrid composites at different working temperatures. A full suite of temperature-dependent plastic parameters in the model was obtained from cyclic loading-unloading tensile tests. The predicted shear stress–displacement curves agreed well with experimental results from different working temperatures. In addition, the failure mode of hybrid composites varied with working temperature. 相似文献
1000.
Umberto Raucci Fulvio Perrella Greta Donati Maria Zoppi Alessio Petrone Nadia Rega 《Journal of computational chemistry》2020,41(26):2228-2239
Solute–solvent interactions are proxies for understanding how the electronic density of a chromophore interacts with the environment in a more exhaustive way. The subtle balance between polarization, electrostatic, and non-bonded interactions need to be accurately described to obtain good agreement between simulations and experiments. First principles approaches providing accurate configurational sampling through molecular dynamics may be a suitable choice to describe solvent effects on solute chemical–physical properties and spectroscopic features, such as optical absorption of dyes. In this context, accurate energy potentials, obtained by hybrid implicit/explicit solvation methods along with employing nonperiodic boundary conditions, are required to represent bulk solvent around a large solute–solvent cluster. In this work, a novel strategy to simulate methanol solutions is proposed combining ab initio molecular dynamics, a hybrid implicit/explicit flexible solvent model, nonperiodic boundary conditions, and time dependent density functional theory. As case study, the robustness of the proposed protocol has been gauged by investigating the microsolvation and electronic absorption of the anionic green fluorescent protein chromophore in methanol and aqueous solution. Satisfactory results are obtained, reproducing the microsolvation layout of the chromophore and, as a consequence, the experimental trends shown by the optical absorption in different solvents. 相似文献