Sharif Digital Repository

A three-dimensional finite element (FE) model for armchair, zigzag and chiral single-walled carbon nanotubes (SWCNTs) is proposed. By considering the covalent bonds as connecting elements between carbon atoms, a nanotube is simulated as a space frame-like structure. Here, the carbon atoms act as joints of the connecting elements. To create the FE models, nodes are placed at the locations of carbon atoms and the bonds between them are modeled using three-dimensional elastic beam elements. Using Morse atomic potential, the elastic moduli of beam elements are obtained via considering a linkage between molecular and continuum mechanics. Also, a new wall thickness (bond diameter) equal to 0.1296... 

In the present study, the in-plane elastic stiffness coefficients of graphene within the framework of first strain gradient theory are calculated on the basis of an accurate molecular mechanics model. To this end, a Wigner–Seitz primitive cell is adopted. Additionally, the first strain gradient theory for graphene with trigonal crystal system is formulated and the relation between elastic stiffness coefficients and molecular mechanics parameters are calculated. Thus, the ongoing research challenge on providing the accurate mechanical properties of graphene is addressed herein. Using results obtained, the in-plane free vibration of graphene is studied and a detailed numerical investigation is... 

In the present study, the in-plane elastic stiffness coefficients of graphene within the framework of first strain gradient theory are calculated on the basis of an accurate molecular mechanics model. To this end, a Wigner–Seitz primitive cell is adopted. Additionally, the first strain gradient theory for graphene with trigonal crystal system is formulated and the relation between elastic stiffness coefficients and molecular mechanics parameters are calculated. Thus, the ongoing research challenge on providing the accurate mechanical properties of graphene is addressed herein. Using results obtained, the in-plane free vibration of graphene is studied and a detailed numerical investigation is... 

In this article, a novel approach is presented for the concurrent coupling of continuum-atomistic model in the nano-mechanical behavior of atomic structures. The study is focused on the static concurrent multi-scale simulation, which is able to effectively capture the surface effects intrinsic in the molecular mechanics modeling. The Hamiltonian approach is applied to combine the continuum and molecular models with the same weight in the overlapping domain. A Lagrange-multiplier method is employed over the overlapping domain for coupling the continuum nodal displacement with the atomic lattice deformation. A multiple-step algorithm is developed to decouple the solution process in the atomic... 

Molecular structural mechanics approach is implemented to investigate vibrational behavior of single-layered graphene sheets. By using the atomistic modeling, mode shapes and natural frequencies are obtained. Vibration analysis is performed under different chirality and boundary conditions. Numerical results from the finite element technique are applied to develop empirical equations via a statistical multiple non-linear regression model. With the proposed empirical equations, fundamental frequencies of single-layered graphene sheets under considered boundary conditions can be predicted within 3 percent accuracy. Copyright © 2007 by ASME  

We investigate the effect of wall roughness on water electrolyte transport characteristics at different temperatures through carbon nanotubes by using nonequilibrium molecular dynamics simulations. Our results reveal that shearing stress and the nominal viscosity increase with ion concentration in corrugated carbon nanotubes (CNTs), in contrast to cases in smooth CNTs. Also, the temperature increase leads to the reduction of shearing stress and the nominal viscosity at moderate degrees of wall roughness. At high degrees of wall roughness, the temperature increase will enhance radial movements and increases resistance against fluid motion. As the fluid velocity increases, the particles do not... 

We investigate the effect of wall roughness on water electrolyte transport characteristics at different temperatures through carbon nanotubes by using nonequilibrium molecular dynamics simulations. Our results reveal that shearing stress and the nominal viscosity increase with ion concentration in corrugated carbon nanotubes (CNTs), in contrast to cases in smooth CNTs. Also, the temperature increase leads to the reduction of shearing stress and the nominal viscosity at moderate degrees of wall roughness. At high degrees of wall roughness, the temperature increase will enhance radial movements and increases resistance against fluid motion. As the fluid velocity increases, the particles do not... 

A very important part of the living cells of biological systems is the lipid membrane. The mechanical properties of this membrane play an important role in biophysical studies. Investigation as to how the insertion of additional phospholipids in one leaflet of a bilayer affects the physical properties of the obtained asymmetric lipid membrane is of recent practical interest. In this work a coarse-grained molecular dynamics simulation was carried out in order to compute the pressure tensor, the lateral pressure, the surface tension and the first moment of lateral pressure in each leaflet of such a bilayer. Our simulations indicate that adding more phospholipids into one monolayer results in... 

In this paper, the molecular structural mechanics method is employed to calculate the mechanical properties of a double-layered carbon graphene sheet more accurately. For this purpose, covalent bonds are modeled using nonlinear beam elements and van der Waals interactions are replaced by nonlinear truss elements. Morse potential and Lennard-Jones potential equations are used to simulate the covalent bonds and van der Waals interactions, respectively. For each atom, van der Waals forces are considered with respect to all the other atoms located in its cut-off radius. In addition to in-plane mechanical properties of single and double-layered graphene sheets some out-of-plane properties like... 

This report aims the study of dynamic stability of single walled carbon nanocone for some axial length conditions and declination angles of 60°, 120°and 240°. For dynamic stability analysis of Single Walled Carbon Nanocone (SWCNC), the mode shapes and frequencies of the carbon nanocone are extracted using the molecular mechanics approach. The mechanical properties of SWCNC were obtained by the Molecular Mechanics (MM) method. The obtained parameters are used for extraction of the conical shell virtual model of nanocone with the same dimensions. The equations of coupled fluid-structural dynamics of SWCNC are derived using the modal expansion for the structural displacements of the conical... 

Using non-equilibrium molecular dynamics simulations, we investigate the effects of nanotube size, mean flow velocity, ion concentration and temperature of an electrolyte water solution on shearing stress and nominal viscosity. It is shown that the distributed electric field arising from the electrolyte water solution has significant influences on fluid properties. Also, the temperature of the solution, which causes thermal movement, affects nanofluidic transport in nanoenvironments. The nominal viscosity and shearing stress increases as the tube diameter increases. When the temperature of solution increases or ion concentration decreases, the shearing stress and nominal viscosity increase.... 

The resonance frequencies of cantilever carbon nanocones (CNCs) up to 4 nm in height are determined using molecular dynamics simulation based on adaptive intermolecular reactive empirical bond order potential. The frequency content of the free vibrations of CNCs under a lateral initial excitation at the tip is analyzed using fast Fourier transformation, and the resonance frequencies are obtained. The results are reported for various samples to investigate the dependency of the resonance frequency to the geometrical parameters and temperature of CNCs  

Continuing an ongoing study, molecular dynamics (MD) simulations were performed to investigate the effects of methanol concentration on Nafion morphology, such as the size of solvent cluster, solvent location, and polymer structure via the sandwich model. Our survey shows that high methanol concentrations resulted in increment of solvent cluster size in Nafion membrane. The sulfonic acid clusters also befall much in order as subsequent layers of such ionic clusters are formed. The number of neighbouring hydronium ions around a sulfur atom is independent of methanol concentration, but the first shell of hydronium and water around sulfonic acid clusters is broader. Although methanol would... 

Macroscale experiments show that a train of two immiscible liquid drops, a bislug, can spontaneously move in a capillary tube because of surface tension asymmetries. We use molecular dynamics simulation of Lennard-Jones fluids to demonstrate this phenomenon for NVT ensembles in submicron tubes. We deliberately tune the strength of intermolecular forces and control the velocity of bislug in different wetting and viscosity conditions. We compute the velocity profile of particles across the tube and explain the origin of deviations from the classical parabolae. We show that the self-generated molecular flow resembles the Poiseuille law when the ratio of the tube radius to its length is less... 

Actin is known as the most abundant essentially protein in eukaryotic cells. Actin plays a crucial role in many cellular processes involving mechanical forces such as cell motility, adhesion, muscle contraction, and intracellular transport. However, little is known about the mechanical properties of this protein when subjected to mechanical forces in cellular processes. In this article, a series of large-scale molecular dynamics simulations are carried out to elucidate nanomechanical behavior such as elastic and viscoelastic properties of a single actin filament. Here, we used two individual methods namely, all-atoms and coarse-grained molecular dynamics, to evaluate elastic properties of a...