Molecular dynamics simulation of an argon cluster filled inside carbon nanotubes

The effects of the diameters of single-walled carbon nanotubes （SWCNTs） （7.83A to 27.40A） and temperature （20 K-45 K） on the equilibrium structure of an argon cluster are systematically studied by molecular dynamics simulation with consideration of the SWCNTs to be fixed. Since the diameters of SWCNTs with different chiralities increase when temperature is fixed at 20 K, the equilibrium structures of the argon cluster transform from monoatomic chains to helical and then to multishell coaxial cylinders. Chirality has almost no noticeable influence on these cylindrosymmetric structures. The effects of temperature and a non-equilibrium sudden heating process on the structures of argon clusters in SWCNTs are also studied by molecular dynamics simulation.

Numerical distortion and effects of thermostat in molecular dynamics simulations of single-walled carbon nanotubes

In this paper, single-walled carbon nanotubes （SWCNTs） are studied through molecular dynamics （MD） simulation. The simulations are performed at temperatures of 1 and 300K separately, with atomic interactions characterized by the second Reactive Empirical Bond Order （REBO） potential, and temperature controlled by a certain thermostat, i.e. by separately using the velocity scaling, the Berendsen scheme, the Nose-Hoover scheme, and the generalized Langevin scheme. Results for a （5,5） SWCNT with a length of 24.5 nm show apparent distortions in nanotube configuration, which can further enter into periodic vibrations, except in simulations using the generalized Langevin thermostat, which is ascribed to periodic boundary conditions used in simulation. The periodic boundary conditions may implicitly be applied in the form of an inconsistent constraint along the axis of the nanotube. The combination of the inconsistent constraint with the cumulative errors in calculation causes the distortions of nanotubes. When the generalized Langevin thermostat is applied, inconsistently distributed errors are dispersed by the random forces, and so the distortions and vibrations disappear. This speculation is confirmed by simulation in the case without periodic boundary conditions, where no apparent distortion and vibration occur. It is also revealed that numerically induced distortions and vibrations occur only in simulation of nanotubes with a small diameter and a large length-to-diameter ratio. When MD simulation is applied to a system with a particular geometry, attention should be paid to avoiding the numerical distortion and the result infidelity.

Thermal conductivity of multi-walled carbon nanotubes:Molecular dynamics simulations

Heat conduction in single-walled carbon nanotubes （SWCNTs） has been investigated by using various methods, while less work has been focused on multi-walled carbon nanotubes （MWCNTs）. The thermal conductivities of the double-walled carbon nanotubes （DWCNTs） with two different temperature control methods are studied by using molecular dynamics （MD） simulations. One case is that the heat baths （HBs） are imposed only on the outer wall, while the other is that the HBs are imposed on both the two walls. The results show that the ratio of the thermal conductivity of DWCNTs in the first case to that in the second case is inversely proportional to the ratio of the cross-sectional area of the DWCNT to that of its outer wall. In order to interpret the results and explore the heat conduction mechanisms, the inter-wall thermal transport of DWCNTs is simulated. Analyses of the temperature profiles of a DWCNT and its two walls in the two cases and the inter- wall thermal resistance show that in the first case heat is almost transported only along the outer wall, while in the second case a DWCNT behaves like parallel heat transport channels in which heat is transported along each wall independently. This gives a good explanation of our results and presents the heat conduction mechanisms of MWCNTs.

Molecular Dynamics Simulations of Stretch-Induced Crystal Changes in Crystallized Polyethylene/Carbon Nanotubes Nanocomposites

Understanding deformation mechanisms in semi-crystalline polymers during stretching is useful for guiding the processing of highperformance polymer products. In the current work, molecular dynamics simulations were performed to investigate the crystal changes in crystallized polyethylene/carbon nanotube nanocomposites during uniaxial stretching. Both crystal fragmentation and melting occur at low strains. Crystals with small sizes are easier to melt, while those with large sizes would break into smaller crystals. In addition, crystals in interfacial regions are more likely to melt or break due to the orientation motion of carbon nanotubes. It was also found that the recrystallization process is closely related to the stretch-induced orientation of chain segments. After orientation of chain segments along stretching direction is saturated,the recrystallization of highly oriented segments dominates. The current simulation findings are effective complements to the theories of the mechanism of plastic deformation in semicrystalline polymers.

Structure of Lennard–Jones nanowires encapsulated by carbon nanotubes

Molecular dynamics simulations have been performed to investigate the structures of Lennard–Jones(LJ) nanowires(NWs) encapsulated in carbon nanotubes(CNTs). We find that the structures of NWs in a small CNT only adopt multi-shell motifs, while the structures of NWs in a larger CNT tend to adopt various motifs. Among these structures, three of them have not been reported previously. The phase boundaries among these structures are obtained regarding filling fractions, as well as the interaction between NWs and CNTs.

Influence of chirality on the thermal conductivity of single-walled carbon nanotubes

The influence of chirality on the thermal conductivity of single-walled carbon nanotubes （SWNTs） is discussed in this paper, using a non-equilibrium molecular dynamics （NEMD） method. The tube lengths of the SWNTs studied here are 20, 50, and 100 nm, respectively, and at each length the relationship between chiral angle and thermal conductivity of a SWNT is revealed. We find that if the tube length is relatively short, the influence of chirality on the thermal conductivity of a SWNT is more obvious and that a SWNT with a larger chiral angle has a greater thermal conductivity. Moreover, the thermal conductivity of a zigzag SWNT is smaller than that of an armchair one. As the tube length becomes longer, the thermal conductivity increases while the influence of chirality on the thermal conductivity decreases.

Potentials of classical force fields for interactions between Na^+ and carbon nanotubes

Carbon nanotubes （CNTs） have long been expected to be excellent nanochannels for use in desalination membranes and other bio-inspired human-made channels owing to their experimentally confirmed ultrafast water flow and theoretically predicted ion rejection. The correct classical force field potential for the interactions between cations and CNTs plays a cru- cial role in understanding the transport behaviors of ions near and inside the CNT, which is key to these expectations. Here, using density functional theory calculations, we provide classical force field potentials for the interactions of Na＋/hydrated Na＋ with （7,7）, （8,8）, （9,9）, and （10,10）-type CNTs. These potentials can be directly used in current popular classical soft- ware such as nanoscale molecular dynamics （NAMD） by employing the tclBC interface. By incorporating the potential of hydrated cation-g interactions to classical all-atom force fields, we show that the ions will move inside the CNT and accu- mulate, which will block the water flow in wide CNTs. This blockage of water flow in wide CNTs is consistent with recent experimental observations. These results will be helpful for the understanding and design of desalination membranes, new types of nanofluidic channels, nanosensors, and nanoreactors based on CNT platforms.

Critical Length of Double-Walled Carbon Nanotubes Based Oscillators

The critical lengths of an oscillator based on double-walled carbon nanotubes(DWCNTs)are studied by energy minimization and molecular dynamics simulation.Van der Waals(vdW)potential energy in DWCNTs is shown to be changed periodically with the lattice matching of the inner and outer tubes by using atomistic models with energy minimization method.If the coincidence length between the inner and outer tubes is long enough,the restoring force cannot drive the DWCNT to slide over the vdW potential barrier to assure the DWCNT acts as an oscillator.The critical coincidence lengths of the oscillators are predicted by a very simple equation and then confirmed with energy minimization method for both the zigzag/zigzag system and the armchair/armchair system.The critical length of the armchair/armchair system is much larger than that of the zigzag/zigzag system.The vdW potential energy fluctuation of the armchair/armchair system is weaker than that of the zigzag/zigzag system.So it is easier to slide over the barrier for the armchair/armchair system.The critical lengths of zigzag/zigzag DWCNTbased oscillator are found increasing along with temperature,by molecular dynamics simulations.

POSTBUCKLING OF CARBON NANOTUBES SUBJECTED TO CYCLIC LOAD

This study focuses on the postbuckling and the nonlinear behavior of single-walled carbon nanotubes subject to a cyclic axial compressive load through the use of molecular dynamic simulation based on the Tersoff-Brenner potential. It reveals the bifurcation behavior in the buckling process simulated with very fine time steps. In the whole cycle of nonlinear deformation, the carbon nanotubes exhibit the profound hysteretic behavior and the energy absorption ability. The molecular dynamics simulation indicates that the carbon nanotube behaves approximately as an ideal plastic spring when the cyclic strain is applied within the same postbuckling mode. In comparison, the theory of continuum mechanics gives a good prediction about the critical buckling strength, but only provides a rough estimation for the post-buckling behaviors.

Molecular dynamics simulation and microscopic observation of compatibility and interphase of composited polymer modified asphalt with carbon nanotubes

Interfacing and compatibility are the most challenging issues that affect the performance of polymer modified asphalt.Mechanisms of interfacial enhancement among four base asphalt components(asphaltenes,resins,aromatics,and saturate),styrene-butadiene-styrene(SBS),and carbon nanotubes(CNTs)were investigated by molecular dynamics simulation,with the aim of understanding the key parameters that control the compatibility of CNTs and interphase behavior on the molecular scale.The compatibility of SBS-modified asphalt(SBSMA)was simulated based on self-assembly theory using indexes of binding energy,mean square displacement,diffusion coefficient,and relative concentration distribution.The interphase behavior and microstructure were observed by fluorescence microscopy and scanning electron microscopy.In addition,a rutting experiment was used to verify the molecular dynamics simulation based on macroscopic performance.The results showed that after adding CNTs,the binding energy of the SBS and aromatics increased from 301.8343 to 327.1102 kcal/mol.The diffusion coefficient of the SBS and asphaltenes decreased more than 3.2×10-11 m2/s,and the correlation coefficients between the diffusion coefficient and the molecular weight,surface area and volume were all lower than 0.3.Relative concentration distribution curves indicated that CNTs promote the ability of SBS to swell.Microscopic observations demonstrated that the swelling ability of SBS was increased by CNTs.Overall,the interphase of SBSMA was improved by the additional reinforcement,swelling,and diffusion provided by CNTs.Finally,the rutting experiment found that no matter what the temperature,the rutting factor of CNT/SBSMA is higher than that of SBSMA,which corroborates the findings from the molecular dynamics simulations.

Italicized carbon nanotube facilitating water transport:a molecular dynamics simulation

While the preferential movement of water inside carbon nanotube is appealing for water purification,our understanding of the water transport mechanism through carbon nanotube(CNT)-based membrane is far from adequate. Here we conducted molecular dynamics simulations to study how the alignment of the CNTs in the membrane affects the water transport through the CNT membrane. It was shown that compared to the conventional CNT membrane where the alignment of CNTs was vertical to membrane surface, the ‘‘italicized CNT membrane'' in which the contact angel between membrane surface and the CNT alignment is not 90° offered a higher transmembrane flux of water. The expanded exposure of more carbon atoms to water molecules reduced the energy barrier near the entrance of this italicized CNT membrane, compared to the vertical one. For water flows through the italicized CNT membrane, the Lennard-Jones interaction between water and nanotube as function of central path of the CNT changes from ‘‘U'' to ‘‘V'' pattern, which significantly lowers energy barrier for filling water into the CNT,favoring the water transport inside carbon nanotube. Above simulation indicates new opportunities for applying CNT in water purification or related fields in which water transport matters.

Molecular Dynamics Simulation of Formaldehyde Adsorption and Diffusion in Single-Wall Carbon Nanotube

For gas sensor application,adsorption and diffusion of formaldehyde gas in single-wall carbon nanotube were investigated by using molecular dynamics simulation.The conformations of formaldehyde molecule adsorbed in carbon nanotube were optimized according to principle of minimum energy.The axis of conformation is parallel to the axis of carbon nanotube and about 0.3 nm～0.4 nm away from carbon nanotube wall.The conformation,which is different from that of the formaldehyde molecule in the gas-phase,rotates around carbon nanotube axis.The adsorption energy and diffusivity of formaldehyde molecule in single-wall carbon nanotube is of-56.2 kJ/mol and of 0.2×10^(-4) cm^2/s,respectively.

Molecular Dynamics Study of Effects of Si-Doping Upon Structure and Mechanical Properties of Carbon Nanotube

<正> In this paper,a Si-doped single-walled carbon nanotube(SWCNT)(7,7)and several perfect armchairSWCNTs are investigated using the classical molecular dynamics simulations method.The inter-atomic short-rangeinteraction is represented by empirical Tersoff bond order potential.The computational results show that the axialYoung's modulus of the perfect SWCNTs are in the range of 1.099±0.005 TPa,which is in good agreement with theexisting experimental results.From our simulation,the Si-doping decreases the Young's modulus of SWCNT,and withthe increased strain levels,the effect of Si-doped layer in enhancing the local stress level increases.The Young's modulusof armchair SWCNTs are weakly affected by tube radius.

The structure and dynamics of water inside armchair carbon nanotube

In this paper we present some simulation results about the behaviour of water molecules inside a single wall carbon nanotube （SWNT）. We find that the confinement of water in an SWNT can induce a wave-like pattern distribution along the channel axis, similar phenomena are also observed in biological water channels. Carbon nanotubes（CNTs） can serve as simple nonpolar water channels. Molecular transport through narrow CNTs is highly collective because of tight hydrogen bonds in the protective environment of the pore. The hydrogen bond net is important for proton and other signal transports. The average dipoles of water molecules inside CNTs （7,7）, （8,8） and （9,9） are discussed in detail. Simulation results indicate that the states of dipole are affected by the diameter of SWNT. The number of hydrogen bonds, the water-water interaction and water-CNT interaction are also studied in this paper.

Prediction of nonlocal scale parameter for carbon nanotubes

Based on the theory of nonlocal elasticity,a nonlocal shell model accounting for the small scale effect is developed for the bending characteristics of CNTs subjected to the concentrated load.With this nonlocal shell model,explicit expressions are derived for the bending solutions.To extract the proper values of nonlocal scale parameter,we have made molecular dynamics(MD) simulations for various radii and lengths of armchair and zigzag CNTs,the results of which are matched with those of nonlocal continuum model.It is found that the present nonlocal elastic shell model with its appropriate values of nonlocal scale parameter has the capability to predict the bending behavior of CNTs,which is comparable with the results of MD simulations.Moreover,exact closed form solutions for the nonlocal scale parameter for zigzag and armchair CNTs are obtained.The results show that nonlocal scale parameter is independent of the length of CNTs,and dependent on the radius of CNTs.

Aggregation of Glycerol Induced by Carbon Nanotubes in Aqueous Solution and Its Influencing Factors

Carbon nanotubes（CNTs） have received wide application and investigation because of their unique electronic, chemical and mechanical properties. But the self-aggregation of CNTs limits their practical application and study. In order to disperse CNTs effectively, polymers, such as polyglycerol and its derivatives, are adopted as dispersants in view of their strong interaction with CNTs. In order to understand the interaction between CNTs and glycerol in water in detail, a series of simulations has been conducted to investigate the interaction between them and analyze the influences of CNTs diameter and temperature. All the analyses indicate that the glycerol molecules are prone to aggregate around CNTs with the addition of CNTs. This is mainly due to hydrophobic interaction. It is confirmed that this aggregation is influenced by CNTs diameter and the temperature to some degree. This work will establish the basis for the exploration of polyglycerol and its derivatives interacting with CNTs and provide an invaluable guide to seek for emergent dispersants for CNTs.

Printed thin film transistors with 10^(8)on/off ratios and photoelectrical synergistic characteristics using isoindigo-based polymers-enriched(9,8)carbon nanotubes

Monochiral single-walled carbon nanotubes(SWCNTs)can enable high-performance carbon-based electronic devices and integrated circuits.However,their fabrication often requires complex SWCNT purification and enrichment.Herein,we showed that isoindigo-based polymer derivatives(PDPPIID and PFIID)directly enriched(9,8)nanotubes from as-synthesized SWCNT powders selectively and efficiently to yield high concentration(9,8)nanotube inks.The selective wrapping mechanism was elucidated by classical full-atomistic molecular dynamic(MD)simulations.Thin-film transistors(TFTs)were fabricated by depositing the SWCNT ink into device channels using aerosol jet printing.TFT performance was strongly influenced by polymer residues,the deposition condition(humidity),and ink concentration.Optimized TFTs showed excellent device-to-device uniformity with 108 on/off ratios.Further,optoelectronic transistors were fabricated,and their photoelectrical neuromorphic characteristics,storage,memory,and logic functions were characterized under the pulsed light and voltage stimulations,demonstrating excellent application potentials.

Nonlocal material properties of single-walled carbon nanotubes

Natural frequencies of single-walled carbon nanotubes(SWCNTs)obtained using a model based on Eringen’s nonlocal continuum mechanics and the Timoshenko beam theory are compared with those obtained by molecular dynamics simulations.The goal was to determine the values of the material constant,considered here as a nonlocal property,as a function of the length and the diameter of SWCNTs.The present approach has the advantage of eliminating the SWCNT thickness from the computations.A sensitivity analysis of natural frequencies to changes in the nonlocal material constant is also carried out and it shows that the influence of the nonlocal effects decreases with an increase in the SWCNT dimensions.The matching of natural frequencies shows that the nonlocal material constant varies with the natural frequency and the SWCNT length and diameter.

Molecular Dynamic Simulation Study on Glass Transition Temperature of DGEBA-THPA/SWCNTs Composites

Molecular dynamic (MD) simulations were carried out to predict the thermo-mechanical properties of the cured epoxy network composed of diglycidyl ether bisphenol A (DGEBA) epoxy resin and tetrahydrophthalic anhydride (THPA) curing agent and their single-walled carbon nanotubes (SWCNT) reinforced the epoxy matrix composites. Different characters such as the density of the materials and mean square displacements (MSDs) were calculated to estimate the glass transition temperatures (Tgs) of of the materials. 365 K and 423 K of the Tgs were obtained respectively, whereas the latter is much higher than the former. The simulation results indicated that the incorporation of SWCNTs in the epoxy matrix can significantly improve the Tg of the cured epoxy. The approach presented in this study is ready to be applied more widely to a large group of candidate polymers and nanofillers.

Atomic scale imaging of monocrystalline Si (001) surface by molecular dynamic simulation

Non-contact atomic force microscopy(nc-AFM) atomic-scale imaging process of monocrystalline silicon surface using capped single-wall carbon nanotube tip is simulated by molecular dynamic method. The simulation results show that the nc-AFM imaging force mainly comes from the C-Si and C-C chemical covalent bonding forces, especially the former, the nonbonding Van der Waals force change is small during the range of stable imaging height. When the tip-surface distance is smaller than the stable imaging height, several neighboring carbon atoms at the tip apex are attracted, and some of them jump onto the sample surface. Finally the tip apex configuration is destroyed with the tip indenting further.