This paper serves as an introductory review of Brownian Dynamics (BD), Molecular Dynamics (MD), and Monte Carlo (MC) modeling techniques. These three simulation methods have proven to be exceptional investigative solutions for probing discrete molecular, ionic, and colloidal motions at their basic microscopic levels. The review offers a general study of the classical theories and algorithms tha...

A novel computational fluid dynamics and molecular kinetic theory (CFD-MK) method was developed to simulate the impingement of a nanodroplet onto a solid surface. A numerical solution of the Navier–Stokes equation using a volume-of-fluid (VOF) technique was used to model nanodroplet deformation. Dynamic contact angle during droplet impact was obtained by molecular kinetic theory. This dynamic c...

Molecular Dynamics (MD) simulation and Density Functional Theory (DFT) methods have been used to evaluate the efficiency of four quinoline derivatives on corrosion inhibition in the aqueous phase. Some quantum chemical parameters such as hardness (η), electrophilicity (w), polarizability (a), energy of the highest occupied molecular orbital (EHOMO), energy of th...

although carbon nanotubes (cnt) have been employed as reinforcements in nanocomposites, presence of nano scale defects such as stone-wales and vacancy defects in carbon nanotubes (cnt) weakens the mechanical properties of these materials. in this paper the effects of defects in cnts on nanocomposite elastic behavior are investigated using molecular dynamics. stiffness matrices of cnt and nanoco...

A force matching technique based on previous work by Voth and co-workers is developed and employed to coarse grain intermolecular potentials for three common solvents: carbon tetrachloride, benzene, and water. The accuracy of the force-matching approach is tested by comparing radial distribution functions (RDF) obtained from simulations using the atomistic and coarse-grained potentials. Atomist...

the aim of this research is to calculate the elastic constants and bulk modulus of cu-20 wt% ni random nanoalloy. the molecular dynamics simulation technique was used to calculate the mechanical properties in npt ensemble. the interaction between atoms as well as cohesive energy in the nanoalloy modeled systems was calculated by morse et al. two body potential. also the temperature of the syste...

the aim of this study is investigating the transport mechanism of ibuprofen chiral isomers inside singlewall carbon nano tube (swcnt) using mathematical modeling. to achieve this goal, molecular dynamicssimulation has been performed to evaluate the interactions of ibuprofen isomers with swcnt in an aqueoussolution. results show that both chiral forms of ibuprofen molecules enter and remain insi...

in this work the conduction of ion-water solution through two discrete bundles of armchair carbon and silicon carbide nanotubes, as useful membranes for water desalination, is studied. in order that studies on different types of nanotubes be comparable, the chiral vectors of c and si-c nanotubes are selected as (7,7) and (5,5), respectively, so that    a similar volume of fluid is investigated ...

This paper provides a comprehensive review of the literature, mostly of the last 10–15 years, that is enhancing our understanding of the mechanics of the rapidly growing field of micromachining. The paper focuses on the mechanics of the process, discussing both experimental and modeling studies, and includes some work that, while not directly focused on micromachining, provides important insigh...