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Equilibrium molecular dynamics (EMD) simulations have been performed to investigate the structural analysis and thermal conductivity (λ) of semiconducting (8,0) and metallic (12,0) zigzag single-walled carbon nanotubes (SWCNTs) for varying ±γ(%) strains. For the first time, the present outcomes provide valuable insights into the relationship between the structural properties of zigzag SWCNTs and corresponding thermal behavior, which is essential for the development of high-performance nanocomposites. The radial distribution function (RDF) has been employed to assess the buckling and deformation understandings of the (8,0) and (12,0) SWCNTs for a wide range of temperature T(K) and varying ±γ(%) strains. The visualization of SWCNTs shows that the earlier buckling and deformation processes are observed for semiconducting SWCNTs as compared to metallic SWCNTs for high T(K) and it also evident through an abrupt increase in RDF peaks. The RDF and visualization analyses demonstrate that the (8,0) SWCNTs can more tunable under compressive than tensile strains, however, the (12,0) zigzag SWCNTs indicate an opposite trend and may tolerate more tensile than compressive strains. Investigations show that the tunable domain of ±γ(%) strains decreases from (-10%≤ γ ≤+19%) to (-5%≤ γ ≤+10%) for (8,0) SWCNTs and the buckling process shifts to lower ±γ(%) for (12,0) SWCNTs with increasing T(K). For intermediate-high T(K), the λ(T) of (12,0) SWCNTs is high but the (8,0) SWCNTs show certainly high λ(T) for low T(K). The present λ(T, ±γ) data are in reasonable agreement with parts of previous NEMD, GK-HNEMD data and experimental investigations with simulation results generally under predicting the λ(T, ±γ) by the ∼1% to ∼20%, regardless of the ±γ(%) strains, depending on T(K). Our simulation data significantly expand the strain range to -10% ≤ γ ≤ +19% for both zigzag SWCNTs, depending on temperature T(K). This extension of the range aims to establish a tunable regime and delve into the intrinsic characteristics of zigzag SWCNTs, building upon previous work. [ABSTRACT FROM AUTHOR]

The space-time correlation function has been obtained in strongly coupled dusty plasmas (SCDPs) using equilibrium molecular dynamics (EMD) simulations. The simulated results for three-dimensional (3D) SCDPs with suitable normalization are computed over a wide domain of plasma parameters (Γ, κ) in a microcanonical ensemble. The EMD simulations indicate that different modes of propagated wave in SCDPs are analyzed for four different values of wave number (k). New investigations of normalized longitudinal current correlation function CL(k, t) show that the amplitude of oscillation and frequency of propagated modes increase with an increase in k. The obtained results for longitudinal modes of oscillation indicate that the dust particles remain in damping behavior at the low Γ, damped oscillation with decreasing amplitude inside decaying exponential envelope at intermediate Г, and sinusoidal oscillation at high Г, depending on κ. The system size (N) does not significantly affect the propagated modes of oscillation, while the periodic oscillation shifts toward higher Γ with increasing N and κ. The computations show that normalized longitudinal CL(k, t) current correlation particularly depend on Coulomb coupling (Γ), Debye screening (κ), and wave number (k). In our simulations, the frequency and the amplitude of oscillation of the dust particles decrease with an increment of κ and system size (N), but the frequency increases and the amplitude decreases with increasing Γ, as expected. It has been demonstrated that the EMD method is used to study the different propagated modes in dusty plasma systems and can be used to predict the damping behavior, damped oscillation, and periodic phenomena in 3D strongly coupled SCDPs. [ABSTRACT FROM AUTHOR]

Three-dimensional (3D) strongly coupled nonideal plasma systems (SC-NIPSs) are modeled using equilibrium molecular dynamics (EMD) simulations. The dynamical structure factor (DSF) has been investigated under influence of varying wave vectors (k = 2π/L) at high Debye screening (κ) and varying Coulomb couplings (Γ) from nonideal phase to strongly coupled phase. New outcomes of dust DSF S(k,ω) indicate that the frequency of oscillation increases and amplitude decreases with an increase in Γ, respectively, for the SC-NIPSs. The present work shows that the amplitude of dust DSF slightly increases with increasing κ and N, and it also depends on variation of wave vectors. Our investigations demonstrate that the amplitude of oscillation of the dust DSF is changed and shape of spectrum switches from damped oscillation mode to sinusoidal mode with an increase in Γ. These modes of oscillation of dust DSF S(k,ω) shift to higher Γ with increasing κ and N. It has been revealed that the fluctuating density S(k,ω) of dust more oscillates at high Γ and midway value of κ, but this oscillation is less pronounced at high N and κ. The reported simulation data are found to have more precise and well-organized than that of earlier known numerical outcomes and it provides reasonable EMD outcomes with suitable varying N at high screening and large values of Γ than earlier numerical results. [ABSTRACT FROM AUTHOR]