Similar Publications

Nosé-Hoover Integrators at-a-Glance: Barostat Integration Has a Demonstrable Effect on Uniaxial Tension Results of Solid Materials.

J Chem Theory Comput

January 2025

Mechanical and Industrial Engineering Department, Northeastern University, Boston, Massachusetts 02115, United States.

Molecular dynamics is a popular method for evaluating the tensile stress behaviors of many nanomaterials; however, few manuscripts include their thermostat and barostat damping parameters along with their methods. Here, we illustrate the demonstrable effect that barostat integration has on system dynamics during uniaxial testing under a Nosé-Hoover scheme. Three systems are tested: a 2D graphene sheet, a 3D continuous aluminum volume, and a 3D discontinuous polyvinyl alcohol volume.

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Surface-enhanced Raman spectroscopy (SERS) has emerged as a powerful tool for analyzing nucleic acids due to its exceptional sensitivity and specificity. This study rigorously investigates not only the impact of polyA strands of different lengths (, 5, 10, 15, and 20 adenine bases) but also their distinct grafting strategy (SH at 5' and NH at 5' end) on the SERS signal of DNA strand using synthesized gold nanoparticles (AuNPs) on graphene oxide sheets (GO-AuNPs). By comparing the thiol vs amine bonding onto the GO-AuNP nanoplatform, we found a strong correlation between the adenine peak intensity at 732 cm and the strand length for both grafting methods (SH at 5' end or NH at 5' end).

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Colloidal properties of nanoparticles are intricately linked to their morphology. Traditionally, achieving high-concentration dispersions of two-dimensional (2D) nanosheets has proven challenging as they tend to agglomerate or re-stack under increased surface contact and Van der Waals attraction. Here, we unveil an excluded volume effect enabled by 2D morphology, which can be coupled with electrostatic repulsion to synthesize high-concentration aqueous graphene dispersions.

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Tailoring Robust 2D Nanochannels by Radical Polymerization for Efficient Molecular Sieving.

Adv Sci (Weinh)

December 2024

Institute for Frontier Materials, Deakin University, Geelong, Victoria, 3220, Australia.

Two-dimensional (2D) nanochannels have demonstrated outstanding performance for sieving specific molecules or ions, owing to their uniform molecular channel sizes and interlayer physical/chemical properties. However, controllably tuning nanochannel spaces with specific sizes and simultaneously achieving high mechanical strength remain the main challenges. In this work, the inter-sheet gallery d-spacing of graphene oxide (GO) membrane is successfully tailored with high mechanical strength via a general radical-induced polymerization strategy.

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In this paper, we propose a novel structure of anisotropic graphene-based hyperbolic metamaterial (AGHMM) sandwiched as a defect between two one-dimensional photonic crystals (PCs) in the terahertz (THz) region. The proposed structure is numerically simulated and analyzed using the transfer matrix method, effective medium theory and three-dimensional finite-difference time-domain. The defect layer of AGHMM consists of graphene sheets separated by subwavelength dielectric spacers.

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