Investigation of small inhibitor effects on methane hydrate formation in a carbon nanotube using molecular dynamics simulation.

In this work, we simulated water molecules in fixed and rigid (15,0) CNTs and the confined water molecules formed a hexagonal ice nanotube in the CNT. After the addition of methane molecules in the nanotube, the hexagonal structure of confined water molecules disappeared and were replaced by almost all the guest methane molecules. The replaced molecules formed a row of water molecules in the middle of the hollow space of the CNT.

Investigation of the thermal properties of phase change materials encapsulated in capped carbon nanotubes using molecular dynamics simulations.

Due to the high demand for clean, economic, and recyclable energy, phase change materials (PCMs) have received significant attention in recent years. To improve the performance of PCMs, they are confined in micro- and nano-capsules composed of organic or inorganic materials. In this study, encapsulated phase change material (EPCM) systems were constructed with paraffin molecules as the core material and capped carbon nanotubes (CNTs) as the shell.

Phase transitions in nanostructured water confined in carbon nanotubes by external electric and magnetic fields: a molecular dynamics investigation.

Applying electric and magnetic fields on water molecules confined in carbon nanotubes (CNTs) has important applications in cell biology and nanotechnology-based fields. In this work, molecular dynamics (MD) simulations were carried out to examine the probable phase transitions in confined water molecules confined in (14,0) CNTs at 300 K by applying different electric and magnetic fields in the axial direction. We have also studied some thermodynamics and structural properties of the confined water molecules in the different fields.

Melting Behavior of Bimetallic and Trimetallic Nanoparticles: A Review of MD Simulation Studies.

In recent years, bimetallic and trimetallic nanoparticles (NPs) have become attractive materials for many researchers especially in the field of catalysis due to their interesting physical and chemical properties. These unique properties arise mainly from simultaneous effects of two different metal atoms in their structure. In this review, recent theoretical studies on these NPs using molecular dynamics simulation are presented.

Structure, dynamics, and morphology of nanostructured water confined between parallel graphene surfaces and in carbon nanotubes by applying magnetic and electric fields.

Water molecules experience certain changes in their properties when they feel an external magnetic or electric field. These changes are significant in different applications, such as biological and biotechnological processes, nano-pumping, and water treatment. In this work, we have performed molecular dynamics (MD) simulations to investigate the different thermodynamics, structure, and dynamics of water molecules confined between two parallel surfaces and also confined in carbon nanotubes (CNTs).

Molecular dynamics simulation of anticancer drug delivery from carbon nanotube using metal nanowires.

In this study, we have investigated delivery of cisplatin as the anticancer drug molecules in different carbon nanotubes (CNTs) in the gas phase using molecular dynamics simulation. We examined the shape and composition of the releasing agent by using the different nanowires and nanoclusters. We also investigated the doping effect on the drug delivery process using N-, Si, B-, and Fe-doped CNTs.

Pt-Co nanocluster in hollow carbon nanospheres.

Recently, it has been reported that small Pt/Co bimetallic nanoclusters into hollow carbon spheres (HCS) show outstanding catalytic performances in deriving biomass fuels due to the small particle size and the homogeneous alloying. Thus, the knowledge about the thermal evolution and stability of the nanoclusters into the HCS has a great importance. We have simulated the heating process beyond the melting point for the bare and encapsulated Pt/Co clusters into the HCS with the different sizes of 55, 147, and 309.

Molecular dynamics simulation of liquid water and ice nanoclusters using a new effective HFD-like model.

We have determined a new two-body interaction potential of water by the inversion of viscosity collision integrals of water vapor and fitted to achieve the Hartree-fock dispersion-like (HFD-like) potential function. The calculated two-body potential generates the thermal conductivity, viscosity, and self-diffusion coefficient of water vapor in an excellent accordance with experimental data at wide temperature ranges. We have also used a new many-body potential as a function of temperature and density with the HFD-like pair-potential of water to improve the two-body properties better than the SPC, SPC/E, TIP3P, and TIP4P models.

Au@void@AgAu Yolk-Shell Nanoparticles with Dominant Strain Effects: A Molecular Dynamics Simulation.

Au@void@AgAu yolk-shell nanoparticles with different morphologies were studied by classical molecular dynamics simulation. The results indicated that all of simulated yolk-shell nanoclusters with ∼3.8 nm size and different morphologies are unstable at room temperature, and collapse of the shell atoms into the void space completely fills it and creates more stable Au@AgAu core-shell structures.

Au@Void@Ag Yolk-Shell Nanoclusters Visited by Molecular Dynamics Simulation: The Effects of Structural Factors on Thermodynamic Stability.

Au@void@Ag yolk-shell nanoclusters were studied by molecular dynamics simulation in order to study the effects of core and shell sizes on their thermodynamic stability and structural transformation. The results demonstrated that all of simulated nanoclusters with different core and shell sizes are unstable at temperatures lower than 350 K in such a way that Ag atoms are collapsed into the void space and fill it, which leads to creation of a more stable core-shell morphology, and at the melting point, only core-shell structures with altered thickness of the shell exist. Also, at higher temperatures, Au atoms tend to migrate toward the surface, and an increase of both the core and shell sizes leads to an increase of the thermodynamic stability.

Delivery of Cisplatin Anti-Cancer Drug from Carbon, Boron Nitride, and Silicon Carbide Nanotubes Forced by Ag-Nanowire: A Comprehensive Molecular Dynamics Study.

In this work, liberation of cisplatin molecules from interior of a nanotube due to entrance of an Ag-nanowire inside it was simulated by classical molecular dynamics method. The aim of this simulation was investigation on the effects of diameter, chirality, and composition of the nanotube, as well as the influence of temperature on this process. For this purpose, single walled carbon, boron nitride, and silicon carbide nanotube were considered.

Investigation of solvation of iron nanoclusters in ionic liquid 1-butyl-1,1,1-trimethylammonium methane sulfonate using molecular dynamics simulations: Effect of cluster size at different temperatures.

The systems composed of metal nanoclusters in ionic liquids are relevant for applications in lubrication, electrochemical devices, catalysis, and chemical processes. The mechanism of solvation and interactions of these systems are not understood at present. In this work, we have simulated iron nanoclusters with different sizes in ionic liquid 1-butyl-1,1,1-trimethylammonium methane sulfonate [N][CSO] at two temperatures (300 and 500K) and at atmospheric pressure.

Competition between stability of icosahedral and cuboctahedral morphologies in bimetallic nanoalloys.

In this study, we investigated the heating process for pure (Rh and Cu), single dopant (RhCu and RhCu), core@shell (Rh@Cu and Cu@Rh), and alloy (RhCu, RhCu) nanoclusters in two structures (cuboctahedral and icosahedral) from 0 to 2000 K using molecular dynamics (MD) simulations. Our aim was to investigate the effects of composition and chemical arrangement on the kinetic and thermodynamic stability of Rh-Cu bimetallic nanoalloys. Our results indicated that Cu, Ir, RhCu, RhCu, and Cu@Rh in the cuboctahedral and icosahedral structures and RhCu in the icosahedral structure did not experience any transformation with the exception of melting.

Phase transition in crown-jewel structured Au-Ir nanoalloys with different shapes: a molecular dynamics study.

We have studied the melting process for crown-jewel structured Ir, IrAu, IrAu, IrAu, IrAu, and Au nanoclusters in the icosahedral, Ir, IrAu, IrAu, IrAu, IrAu, and Au nanoclusters in the cuboctahedral, and Ir, IrAu, IrAu, IrAu, IrAu, and Au nanoclusters in the decahedral morphologies. We have investigated the different thermodynamic, structural, and dynamical properties for the different nanoclusters in the different structures. Our thermodynamic results indicated that as the concentration of Au atoms in the nanoclusters increases, the absolute value of internal energy, and so the melting points, of the nanoclusters decrease.

A molecular dynamics study of the effect of the substrate on the thermodynamic properties of bound Pt-Cu bimetallic nanoclusters.

In this work confinement of the Pt708Cu707 bimetallic nanocluster in single-walled carbon, boron nitride, and silicon carbide nanotubes was investigated using molecular dynamics simulation. The results of the calculations showed that at 50% composition, a eutectic-like behavior is seen during the melting-freezing process. Also, the Pt708Cu707 bimetallic nanocluster tends to have a core-shell like structure with a Pt-rich core and a Cu-rich shell, except for boron nitride nanotubes in which the nanocluster exhibits a completely different pattern on the tube wall.

Investigation of thermal evolution of copper nanoclusters encapsulated in carbon nanotubes: a molecular dynamics study.

We have studied the heating and cooling processes of CuN nanoclusters encapsulated in CNTs with different diameters and chiralities in the range of 100-1700 K. We have investigated all of the possible effects: the effects of the nanocluster size, CNT diameter, and CNT chirality on the thermodynamic, structural, and dynamic properties during the melting process. Our thermodynamic results showed that the melting temperatures of the confined nanoparticles tend to increase with the nanoparticle size.

Investigation of thermodynamic, dynamic, and structural properties of H2 adsorption on a Ag-Au nanoalloy with a carbon nanotube support.

We have performed MD simulations to investigate H(2) adsorption on Ag-Au nanoclusters with the different Au mole fractions supported on the carbon nanotubes with the different diameters. Our thermodynamic results shown that the saturation value of coverage and the enthalpy of adsorption increases as the mole fraction of Au is increased. Our structural results showed that the presence of the H(2) gas exerts a significant effect on the nanocluster surface atoms and tends to stabilize the surface atoms on the nanocluster.

H2 adsorption on Ag-nanocluster/single-walled carbon nanotube composites: a molecular dynamics study on the effects of nanocluster size, diameter, and chirality of nanotube.

The H2 physisorption on AgN (with N = 32, 108, 256, 500, and 864)/carbon nanotube (CNT; in armchair and zigzag structures with diameters between 0.54 and 2.98 nm) composites were studied by molecular dynamic simulation to investigate the effect of nanocluster size, diameter, and chirality of nanotube on the adsorption phenomena.

Molecular dynamics simulations of silver nanocluster supported on carbon nanotube.

We carried out molecular dynamics simulations to examine the thermal, structural and dynamics properties of single walled carbon nanotube-supported silver nanoclusters with N=38, 108 and 256 atoms. The nanoclusters were simulated in two stages: first heated in 100-1700 K temperature range with steps of 100 K, then cooled to 100 K with the same steps. The number of Ag atoms in nanocluster layer in contact with the nanotube surface, the height of nanocluster and diameter of the lowest layer (layer in contact with nanotube) were calculated as a function of time.