نتایج جستجو برای: graphene polarizable continuum model pcm
تعداد نتایج: 2186561 فیلتر نتایج به سال:
The unique lattice structure and properties of graphene have drawn tremendous interests recently. By combining continuum and atomistic approaches, this paper investigates the mechanical properties of single-atomic-layer graphene sheets. A theoretical framework of nonlinear continuum mechanics is developed for graphene under both in-plane and bending deformation. Atomistic simulations are carrie...
The energy of the frontier molecular orbitals and reactivity indices such as chemical potential, hardness, and electrophilicity of neutral and charged molecules have been investigated in aqueous solution using explicit model for the solvent with the sequential Monte Carlo/quantum mechanics methodology. The supermolecular structures of the solute-solvent system were generated by Monte Carlo simu...
This paper investigates the lateral vibration of single-layered graphene sheets based on a new theory called doublet mechanics with a length scale parameter. After a brief reviewing of doublet mechanics fundamentals, a sixth order partial differential equation that governs the lateral vibration of single-layered graphene sheets is derived. Using doublet mechanics, the relation between natural f...
BACKGROUND Chitosan and Alginate were used as biopolymers to prepare membranes for protein adsorption. The network requires a cross-linker able to form bridges between polymeric chains. Viscopearl-mini(®) (VM) was used as a support to synthesize them. Six different types of membranes were prepared using the main compounds of the matrix: VM, Chitosan of low and medium molecular weight, and Algin...
Graphene is one of the stiffest known materials, with a Young's modulus of 1 TPa, making it an ideal candidate for use as a reinforcement in high-performance composites. However, being a one-atom thick crystalline material, graphene poses several fundamental questions: (1) can decades of research on carbon-based composites be applied to such an ultimately-thin crystalline material? (2) is conti...
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