Coefficients of the williams power expansion of the near crack tip stress field in continuum linear elastic fracture mechanics at the nanoscale

LV Stepanova, ON Belova - Theoretical and Applied Fracture Mechanics, 2022 - Elsevier
The paper presents the analysis of the stress field in the neighborhood of the crack tip by
molecular dynamics method implemented in a classical molecular dynamics code LAMMPS …

Atomistic simulations to study thermal effects and strain rate on mechanical and fracture properties of graphene like BC3

A Verma, S Sharma - Forcefields for atomistic-scale simulations: materials …, 2022 - Springer
In recent years, experimentally fabricated two-dimensional materials evoked great attention
in nanodevice manufacturing industries. In this chapter, the author analyzed the mechanical …

Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation

MZ Dehaghani, F Yousefi, F Seidi, B Bagheri… - Scientific Reports, 2021 - nature.com
The use of carbon nanotubes as anticancer drug delivery cargo systems is a promising
modality as they are able to perforate cellular membranes and transport the carried …

Effects of void and inclusion sizes on mechanical response and failure mechanism of AlCrCuFeNi2 high-entropy alloy

DQ Doan, TH Fang, TH Chen, TX Bui - Engineering Fracture Mechanics, 2021 - Elsevier
The effects of various void sizes, inclusion sizes, and strain rates on the mechanical
response, deformation behavior, and failure mechanism of AlCrCuFeNi 2 high-entropy alloy …

Fracture mechanics of polycrystalline beryllium oxide nanosheets: a theoretical basis

MZ Dehaghani, A Salmankhani… - Engineering Fracture …, 2021 - Elsevier
Polycrystalline beryllium-oxide nanosheets (PBeONS) are today key elements of electronic
devices due to their large bandgaps. Their mechanical performance can be tuned by …

A theoretical insight into the mechanical properties and phonon thermal conductivity of biphenylene network structure

AH Mashhadzadeh, MZ Dehaghani, F Molaie… - Computational Materials …, 2022 - Elsevier
The numerous applications of carbon-based nanomaterials clearly demonstrate the
importance of polymorphism in carbon. Two-dimensional biphenylene is a recently …

[HTML][HTML] Theoretical encapsulation of fluorouracil (5-FU) anti-cancer chemotherapy drug into carbon nanotubes (CNT) and boron nitride nanotubes (BNNT)

M Zarghami Dehaghani, F Yousefi, SM Sajadi… - Molecules, 2021 - mdpi.com
Introduction: Chemotherapy with anti-cancer drugs is considered the most common
approach for killing cancer cells in the human body. However, some barriers such as toxicity …

Stress intensity factors, T-stresses and higher order coefficients of the Williams series expansion and their evaluation through molecular dynamics simulations

LV Stepanova, ON Belova - Mechanics of Advanced Materials and …, 2023 - Taylor & Francis
Molecular dynamics method and finite element analysis are applied for the analysis of the
stress field in the neighborhood of the crack tip in a copper plate with a single edge notch …

An insight into thermal properties of BC3-graphene hetero-nanosheets: a molecular dynamics study

MZ Dehaghani, F Molaei, F Yousefi, SM Sajadi… - Scientific reports, 2021 - nature.com
Simulation of thermal properties of graphene hetero-nanosheets is a key step in
understanding their performance in nano-electronics where thermal loads and shocks are …

Boron nitride nanotube as an antimicrobial peptide carrier: a theoretical insight

M Zarghami Dehaghani, B Bagheri… - International Journal …, 2021 - Taylor & Francis
Introduction Nanotube-based drug delivery systems have received considerable attention
because of their large internal volume to encapsulate the drug and the ability to penetrate …