Materials Literature
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Non-equilibrium molecular dynamic simulation was employed to investigate the interfacial thermal conductance between diamond and silicon substrate. The interfacial thermal conductance was computed based on Fourier's law. The simulation was done at different temperature ranges and results show that the interfacial ther…
Abstract The objective of this paper is to use molecular dynamics (MD) simulation to study the influence of hydrogen bonding on the structure and glass transition temperature (Tg) of maleimide–isobutene alternating copolymers (poly(RMI‐alt‐IB)), a promising material used in the optoelectronics industry. The Tg obtaine…
Abstract The influence on interfacial energy of multiwall unfunctionalized carbon nanotubes (CNTs) trapped at the interface of an immiscible blend of polyamide 12 (PA12) and acrylate‐ethylene (EA) copolymer is investigated with the help of the Palierne model combined with transmission electron microscopy (TEM) observa…
A current focus of tissue engineering is the use of adult human mesenchymal stem cells (hMSCs) as an alternative to autologous chondrocytes for cartilage repair. Several natural and synthetic polymers (including cellulose) have been explored as a biomaterial scaffold for cartilage tissue engineering. While bacterial c…
The morphological and mechanical properties of entangled ABA triblock copolymer gels, where solvent were selective to the midblock, were studied as a function of polymer concentration using a novel dissipative particle dynamics model which includes a modified segmental repulsive potential that restricts chain crossing…
Graphene recently emerged as a new two-dimensional material platform with unique optical, thermal and electronic properties. Single- or few-atom-thick graphene flakes can potentially be utilized to form structured bulk composites that further enrich these properties and enable a broad range of new applications. Here w…
Splitting tensile experiments of concrete specimens with different strain rates are conducted by using the Split-Hopkinson pressure bar to verify a previously developed mesoscale dynamic particle element model. In addition, further study is accomplished on the mechanism of strain rate effects on concrete material. Dif…
With the increased applications of zinc oxide (ZnO) nanoparticles (NPs), the toxicity of ZnO NPs arouses great concerns from the nano community and the general public. In this study, we report the toxicity of ZnO NPs (30 nm) to the rat olfactory system after intranasal instillation revealed by non-invasive magnetic re…
Energy loss rates for hot carriers in graphene have been measured using graphene produced by epitaxial growth on SiC, exfoliation, and chemical vapor deposition (CVD). It is shown that the temperature dependence of the energy loss rates measured with high-field damped Shubnikov--de Haas oscillations and the temperatur…
A generic method describes advanced tailoring of polymer drug carriers based on polymer-block-peptides. Combinatorial means are used to select suitable peptide segments to specifically complex small-molecule drugs. The resulting specific drug formulation agents render insoluble drugs water-soluble and enable precise a…
Industry and academia remain fascinated with the diverse properties and applications of polymers. However, most introductory books on this enormous and important field do not stress practical problem solving or include recent advances, which are critical for the modern polymer scientist-to-be. Updating the popular fir…
UNLABELLED: Insect-resistant films containing a microencapsulated insect-repelling agent were developed to protect food products from the Indian meal moth (Plodia interpunctella). Cinnamon oil (CO), an insect repelling agent, was encapsulated with gum arabic, whey protein isolate (WPI)/maltodextrin (MD), or poly(vinyl…
The novel dyes of organoimido-substituted hexamolybdates for positive type dye-sensitized solar cells (p-type DSSCs) have been studied on the basis of time-dependent density functional theory (TDDFT) calculations. The electronic absorption spectra, light harvesting efficiency (LHE), charge separation efficiency (CSE),…
A generalized method, termed Fast-SAXS-pro, for computing small angle x-ray scattering (SAXS) profiles of proteins, nucleic acids, and their complexes is presented. First, effective coarse-grained structure factors of DNA nucleotides are derived using a simplified two-particle-per-nucleotide representation. Second, SA…
Here it is demonstrated that the diffusion process of oxygen in Co nanoparticles is controlled by their 2D ordering and crystallinity. The crystallinity of isolated Co nanoparticles deposited on a substrate does not play any role in the oxide formation. When they are self-assembled in 2D superlattices, the oxidation p…
Abstract The detection of a nuclear spin in an individual molecule represents a key challenge in physics and biology whose solution has been pursued for many years. The small magnetic moment of a single nucleus and the unavoidable environmental noise present the key obstacles for its realization. In this paper, we dem…
PURPOSE: This study seeks to define parameters for gold nanorod assisted thermal therapy, to achieve the thermal ablation temperature (50-60°C) in the tumour region and spare healthy tissue surrounding the tumour. Also, a criterion for size selection of gold nanorods is described based on the role of optical coefficie…
Fe-bearing clay minerals serve as an important source and sink for electrons in redox reactions in various subsurface geochemical environments. We apply first-principles calculations using a small polaron hopping approach and Marcus electron transfer theory to examine electron exchange mobilities in an Fe-rich smectit…
We examine dynamic heterogeneities in a model glass-forming fluid, a binary harmonic sphere mixture, above and below the mode-coupling temperature Tc. We calculate the ensemble independent susceptibility χ4(τα) and the dynamic correlation length ξ4(τα) at the α-relaxation time τα. We also examine in detail the tempera…
Ti substituted BiCaFeO3 ceramics having compositions Bi0.8Ca0.2Fe1−xTixO3 (x = 0.0, 0.1, 0.2) were synthesized by the conventional solid state reaction method. Powder X-ray diffraction investigations performed at room temperature show that all samples possess a rhombohedrally distorted perovskite structure described b…