We have used dissipative particle dynamics (DPD) to simulate the self‐assembling behavior of A‐block‐(B‐graft‐C) coil‐comb molecules, in which each B segment is covalently bonded with one C segment. In addition to the composition, we found that by varying any of the interaction parameters between each pair of components I and J, where I, J = A, B, C, we can also induce a series of morphology transitions associated with two length scales. Moreover, we observed that if the length of the BC‐comb block is not long enough, the resulting morphology is mainly in the large‐length‐scale, ordering between the A‐rich and C‐rich domains with most of the B in the interfaces. By increasing the length of the BC‐comb block, one may expect that both B and C can pack orderly to form a lamellar structure. As a result, various experimentally observed structure‐within‐structures have been simulated via DPD.
The mechanical properties of sand: stiffness, cohesion and, to a less extent, friction angle can be increased through the process of grouting. A constitutive model adapted for cohesive-frictional materials from a homogenization technique which allowed us to integrate constitutive relations at the grain level has been developed to obtain constitutive equations for the equivalent continuous granular medium. A representative volume was obtained by mobilizing particle contacts in all orientations. Thus, the stress–strain relationship could be derived as an average of the behavior of these local contact planes. The local behavior was assumed to obey a stress-dependent elastic law and Mohr–Coulomb’s plastic law. The influence of the cement grout was modeled by means of adhesive forces between grains in contact, which were added to the contact forces created by an external load. The intensity of these adhesive forces is a function of nature and amount of grout present inside the material and can be reduced due to a damage mechanism at the grain contact during loading. In this paper, we present several examples of simulation which show that the model can reproduce with sufficient accuracy the mechanical improvement induced by grouting as well as the damage of the grain cementation during loading. 相似文献
The optimized geometries, frequencies, and total electronic energies of two all-metal dianionic clusters Ga42- , In42- are calculated at the B3LYP, B3PW91, and MP2 levels of theory. There are two stable structures for each Ga42- , In42- species. For Ga42- , In42- species the square isomers are the most stable. On the basis of these computed stable structures we focus on two magnetic properties: magnetic susceptibility anisotropy and nucleus-independent chemical shift (NICS) for the square planar Ga42- , In42- isomers, which are calculated with B3LYP and HF methods. The computed results of NICS show that the square planar Ga42- , In42- isomers possess strong aromaticity. The detailed molecular orbital analysis for the two isomers further reveals that the two square planar Ga42- , In42- isomers have multiple-fold aromaticity: one delocalized π MOs and two delocalized σ MOs, which play important role in explaining the special stability of these all-metal square clusters. 相似文献
Summary: Electrochemical properties of monodisperse oligofluorenes ( OF n , n = 2 to 7) and corresponding polyfluorene were studied by cyclic and differential pulse voltammetry. In combination with data of UV‐vis absorption spectra, a series of linear relations such as the band gap, the oxidation potential, the ionization potential, and the electron affinity with the reciprocal number of the fluorene units (1/n) were deduced. When a chain length of ca. 14 repeat units is reached, a stable structure of about one positive charge per 3.5 repeat units is obtained.
Summary: The addition of spermidine (SPD) into turbulent flow as a condensing agent showed the abrupt change of turbulent drag reducing (DR) efficiency of λ‐DNA in turbulent flow for the first time. The resultant asymptote DR efficiency explains the origin of those changes, which can be conclusively verified via the electrophoresis experiment. Despite the different fluid conditions, with and without condensing agent, all λ‐DNA molecules possessed the same half‐cut dimension, implying that the discrete change of DNA conformation can dramatically alter the flow characteristics.
Coil‐globule transition of DNA by spermidine. 相似文献
In this work, we present the fluorescence spectra of anthracene and pyrene vapors at different elevated temperatures (from 150 to 650 degrees C) excited with the 337 nm line of a nitrogen laser. We describe the high temperature effects on the resulting spectral properties including spectral intensity, spectral bandwidth and spectral shift. We found that the PAH fluorescence spectral bandwidths become very broad as the temperature increases. The broadening is mainly due to thermal vibrational sequence congestion. We also have found that the fluorescence intensity of pyrene vapor increases with increasing temperature, which results from the increase of the pyrene vapor absorption cross section at 337 nm. 相似文献
TIR-domain-containing adapter-inducing interferon-β (TRIF) is an innate immune protein that serves as an adaptor for multiple cellular signalling outcomes in the context of infection. TRIF is activated via ligation of Toll-like receptors 3 and 4. One outcome of TRIF-directed signalling is the activation of the programmed cell death pathway necroptosis, which is governed by interactions between proteins that contain a RIP Homotypic Interaction Motif (RHIM). TRIF contains a RHIM sequence and can interact with receptor interacting protein kinases 1 (RIPK1) and 3 (RIPK3) to initiate necroptosis. Here, we demonstrate that the RHIM of TRIF is amyloidogenic and supports the formation of homomeric TRIF-containing fibrils. We show that the core tetrad sequence within the RHIM governs the supramolecular organisation of TRIF amyloid assemblies, although the stable amyloid core of TRIF amyloid fibrils comprises a much larger region than the conserved RHIM only. We provide evidence that RHIMs of TRIF, RIPK1 and RIPK3 interact directly to form heteromeric structures and that these TRIF-containing hetero-assemblies display altered and emergent properties that likely underlie necroptosis signalling in response to Toll-like receptor activation. 相似文献
Mesoscale structures that form in gas-solid flows considerably affect interphase heat transfer.A filtered interphase heat transfer model accounts for the effect... 相似文献