Force distribution for double-walled carbon nanotubes and gigahertz oscillators

Advances in nanotechnology have led to the creation of many nano-scale devices and carbon nanotubes are representative materials to construct these devices. Double-walled carbon nanotubes with the inner tube oscillating can be used as gigahertz oscillators and form the basis of possible nano-electronic devices that might be instrumental in the micro-computer industry which are predominantly based on electron transport phenomena. There are many experiments and molecular dynamical simulations which show that a wave is generated on the outer cylinder as a result of the oscillation of the inner carbon nanotube and that the frequency of this wave is also in the gigahertz range. As a preliminary to analyze and model such devices, it is necessary to estimate accurately the resultant force distribution due to the inter-atomic interactions. Here we determine some new analytical expressions for the van der Waals force using the Lennard–Jones potential for general lengths of the inner and outer tubes. These expressions are utilized together with Newton’s second law to determine the motion of an oscillating inner tube, assuming that any frictional effects may be neglected. An idealized and much simplified representation of the Lennard–Jones force is used to determine a simple formula for the oscillation frequency resulting from an initial extrusion of the inner tube. This simple formula is entirely consistent with the existing known behavior of the frequency and predicts a maximum oscillation frequency occurring when the extrusion length is (L ₂ – L ₁)/2 where L ₁ and L ₂ are the respective half-lengths of the inner and outer tubes (L ₁ < L ₂).     

Suction energy and offset configuration for double-walled carbon nanotubes

Nanostructures such as carbon nanotubes and fullerenes offer the means to create new mechanical devices operating at the nanoscale. Such devices include oscillators constructed from an inner carbon nanotube sliding inside another carbon nanotube. The resultant oscillatory frequency is found to be in the gigahertz range and they have applications in the computing industry for signalling devices, such as an ultra-fast optical filter. While most research in the area is dominated by molecular dynamics simulations, our approach here is to use elementary mechanical principles and classical applied mathematical modelling techniques to formulate explicit analytical criteria and ideal model behaviour. In this paper, we first investigate the suction force experienced by a single-walled carbon nanotube located near an open end of a semi-infinite single-walled carbon nanotube, using the Lennard–Jones potential and the continuum approximation. Second the equilibrium position of an offset inner tube with reference to the cross-section of the outer tube is determined.     

Mechanics of spheroidal fullerenes and carbon nanotubes for drug and gene delivery

There is considerable interest in the mechanics of carbon nanostructures,such as carbon nanotubes and fullerenes, and the manner of theirinteractions at the intermolecular level. Medical applicationsinclude the use of carbon nanotubes for targeted drug and genedelivery, for which issues relating to the acceptance and containmentof drugs or genes are not properly understood. A spheroid isan ellipsoid with two equal axes and the general spheroidalshape includes a wide variety of possible molecular configurationssuch as spheres, capped cylindrical tubes and ellipsoids ofrevolution, and therefore the determination of the interactionforces for this general shape may have many applications. Phenomenasuch as the suction of fullerenes into carbon nanotubes dueto the van der Waals interatomic interactions and ultra-lowfriction of a molecule moving inside a carbon nanotube giverise to the possibility of constructing nanoscaled oscillatorswith frequencies in the gigahertz range. This paper models themechanics of such a system by employing a six-twelve Lennard–Jonespotential taken over two surfaces assumed to be composed ofmean distributions of atoms over the two idealized surfacesof an open-ended semi-infinite circular cylinder and a spheroid.Following the methodology of previous work with spherical surfaces,the acceptance energy and suction energy for spheroidal moleculesare given and the special case of spherical molecules is alsoreproduced to validate the method. The results for ellipticalmolecules are novel and cannot be validated experimentally atthis stage, but the results for the special case of sphericalmolecules are given and shown to be in good agreement with publishedmolecular dynamical simulations. Finally, a general numerical-analyticalprocedure is proposed to calculate the Lennard–Jones potentialfor any axially symmetric surface, and the prior results obtainedfor the spheroid are used to validate the procedure.     

The effects of geometrical parameters on force distributions and mechanics of carbon nanotubes: A critical study

In this paper, using the continuum approximation together with Lennard–Jones potential, a new semi-analytical expression is given to evaluate the van der Waals interaction between two single-walled carbon nanotubes. Based on this expression, two new formulations are also proposed to model multi-walled carbon nanotubes. In the first one, the interactions between each pair of shells from the inner and outer tubes are summed up over all of the pairs, whereas in the second formulation, a set of correction factors are applied to convert the results of double-walled carbon nanotubes to the correlated multi-walled ones. With respect to the present formulations, extensive studies on the variations of force distributions are performed by varying nanotube geometries so that the important features of the geometrical parameters are explored. Moreover, an acceptance condition for a nanotube at rest which is to be sucked into a semi-infinite nanotube is obtained. The influence of different geometrical parameters on the acceptance condition and suction energy, two main characteristics of nanotube-based systems for applications such as drug delivery and so on, is fully demonstrated. Lastly, an interesting relation for the maximum value of suction energy in terms of geometrical parameters is also extracted in this study.     

A comprehensive study on the oscillation frequency of spherical fullerenes in carbon nanotubes under different system parameters

Amongst possible new nanomechanical devices created based on carbon nanostructures, high-frequency nanoscale oscillators, or the so-called gigahertz oscillators have attracted much attention. In this paper, the oscillatory behavior of spherical fullerenes inside carbon nanotubes is thoroughly investigated. To this end, the continuum approximation together with Lennard-Jones potential is used to evaluate the van der Waals potential energy and interaction force. The equation of motion is directly solved based on the actual force distribution between the two nanostructures, without any simplifying assumption. A semi-analytical expression is obtained for the oscillation frequency into which the effect of initial conditions is incorporated. Thereafter, this newly derived expression is utilized in order to present a comprehensive study on the effects of different system variables such as geometrical parameters and initial conditions on the oscillation frequency. Based upon these studies, some new features of such oscillations have been revealed.     

Weighted Polynomials on Discrete Sets

 For a real interval I of positive length, we prove a necessary and sufficient condition which ensures that the continuous L _p (0 < p ⩽ ∞) norm of a weighted polynomial, P _n w ⁿ , deg P _n  ⩽ n, n ⩾ 1 is in an nth root sense, controlled by its corresponding discrete H?lder norm on a very general class of discrete subsets of I. As a by product of our main result, we establish inequalities and theorems dealing with zero distribution, zero location and sup and L _p infinite–finite range inequalities. Received April 4, 2001; in final form June 21, 2002     

A non–interior predictor–corrector path following algorithm for the monotone linear complementarity problem

We present a predictor–corrector non–interior path following algorithm for the monotone linear complementarity problem based on Chen–Harker–Kanzow–Smale smoothing techniques. Although the method is modeled on the interior point predictor–corrector strategies, it is the first instance of a non–interior point predictor–corrector algorithm. The algorithm is shown to be both globally linearly convergent and locally quadratically convergent under standard hypotheses. The approach to global linear convergence follows the authors’ previous work on this problem for the case of (P ₀+R ₀) LCPs. However, in this paper we use monotonicity to refine our notion of neighborhood of the central path. The refined neighborhood allows us to establish the uniform boundedness of certain slices of the neighborhood of the central path under the standard hypothesis that a strictly positive feasible point exists. Received September 1997 / Revised version received May 1999?Published online December 15, 1999     

Inner and outer radial density functions in singly-excited 1snl states of the He atom

The one-electron radial density function D(r) has recently been found to be separable into inner D_<(r) and outer D_>(r) radial density functions. The inner D_<(r) and outer D_>(r) densities are studied for 28 singly-excited 1snl singlet and triplet states (0≤l<n≤5) of the He atom at a correlated level. Theoretical structures of D_<(r) and D_>(r) are discussed within the Hartree-Fock framework. Comparison of correlated D_<(r) and D_>(r) with hydrogenic radial densities based on the modal characteristics and Carbó’s similarity index clarifies that D_<(r) represents the 1s density of the helium cation, while D_>(r) extracts the nl density of the hydrogen atom from D(r). The radial separation 〈|r₁−r₂|〉, which constitutes a lower bound to the standard deviation of D(r), is shown to be estimated from the location of the outermost maximum of D_>(r).     

Compactness properties of certain integral operators related to fractional integration

Suppose 1≤p,q≤∞ and α > (1/p−1/q)₊. Then we investigate compactness properties of the integral operator when regarded as operator from L_p[0,1] into L_q[0,1]. We prove that its Kolmogorov numbers tend to zero faster than exp(−c_αn^1/2). This extends former results of Laptev in the case p=q=2 and of the authors for p=2 and q=∞. As application we investigate compactness properties of related integral operators as, for example, of the difference between the fractional integration operators of Riemann–Liouville and Weyl type. It is shown that both types of fractional integration operators possess the same degree of compactness. In some cases this allows to determine the strong asymptotic behavior of the Kolmogorov numbers of Riemann–Liouville operators. In memoria of Eduard (University of the West Indies) who passed away in October 2004.     

The Farrell–Hsiang method revisited

We present a sufficient condition for groups to satisfy the Farrell–Jones Conjecture in algebraic K-theory and L-theory. The condition is formulated in terms of finite quotients of the group in question and is motivated by work of Farrell–Hsiang.     

Homogenization with corrector for a periodic elliptic operator near an edge of inner gap

For an ellipticoperator with rapidly oscillating coefficients we consider a homogenization procedure near the edge of an interior gap in the spectrum of this operator. At a point close to the edge, we obtain an approximation of the resolvent in the operator L ₂(ℝ)-norm. The first order corrector is taken into account in the approximation. Bibliography: 11 titles. Dedicated to dear Nina Nikolaevna Uraltseva Translated from Problemy Matematicheskogo Analiza, 41, May 2009, pp. 127–142.     

Lp-Lq DECAY ESTIMATES FOR HYPERBOLIC EQUATIONS WITH OSCILLATIONS IN COEFFICIENTS

This work is concerned with the proof of Lp -Lq decay estimates for solutions of the Cauchy problem for utt -λ2(t)b2(t)/Δu =0. The coefficient consists of an increasing smooth function λ and an oscillating smooth and bounded function b which are uniformly separated from zero. The authors‘ main interest is devoted to the critical case where one has an interesting interplay between the growing and the oscillating part.     

Asymptotic properties of generalized Laguerre orthogonal polynomials

In the present paper we deal with the polynomials L_n^(α,M,N) (x) orthogonal with respect to the Sobolev inner product

     

Uniqueness of Nelsons diffusions

Let ℒ≔Δ/2+(∇φ/φ) ·∇ be a generalized Schr?dinger operator or generator of Nelsons diffusion, defined on C ^∞ ₀(D) where φ is a continuous and strictly positive function on an open domain D⊂ℝ ^d such that ∇φ∈L _loc ²(D). Some results are given about the two questions below: (i) Whether does ℒ generate a unique semigroup in L ¹(D, φ² dx)? (ii) Whether the semigroup determined by ℒ is strong Feller? Received: 21 October 1997 / Revised version: 3 September 1998     

The Frattini Subalgebra of Restricted Lie Superalgebras

In the present paper, we study the Frattini subalgebra of a restricted Lie superalgebra （L, [p]）. We show first that if L = A1 ＋ A2 ＋… ＋An, then Фp（L） = Фp（A1） ＋Фp（A2） ＋…＋Фp（An）, where each Ai is a p-ideal of L. We then obtain two results： F（L） = Ф（L） = J（L） = L if and only if L is nilpotent; Fp（L） and F（L） are nilpotent ideals of L if L is solvable. In addition, necessary and sufficient conditions are found for Фp-free restricted Lie superalgebras. Finally, we discuss the relationships of E-p-restricted Lie superalgebras and E-restricted Lie superalgebras.     

Hilbert Transforms on the Sphere with the Clifford Algebra Setting

Through a double-layer potential argument the inner and outer Poisson kernels, the Cauchy-type conjugate inner and outer Poisson kernels, and the kernels of the Cauchy-type inner and outer Hilbert transformations on the sphere are deduced. We also obtain Abel sum expansions of the kernels and prove the L ^p -boundedness of the inner and outer Hilbert transformations for 1<p<∞.     

One-point extensions of Markov processes by darning

This paper is a continuation of the works by Fukushima–Tanaka (Ann Inst Henri Poincaré Probab Stat 41: 419–459, 2005) and Chen–Fukushima–Ying (Stochastic Analysis and Application, p.153–196. The Abel Symposium, Springer, Heidelberg) on the study of one-point extendability of a pair of standard Markov processes in weak duality. In this paper, general conditions to ensure such an extension are given. In the symmetric case, characterizations of the one-point extensions are given in terms of their Dirichlet forms and in terms of their L ²-infinitesimal generators. In particular, a generalized notion of flux is introduced and is used to characterize functions in the domain of the L ²-infinitesimal generator of the extended process. An important role in our investigation is played by the α-order approaching probability u _α . The research of Z.-Q. Chen is supported in part by NSF Grant DMS-0600206. The research of M. Fukushima is supported in part by Grant-in-Aid for Scientific Research of MEXT No.19540125.     

Gigahertz nanomechanical oscillators based on ions inside cyclic peptide nanotubes: a continuum study

The present work aims to investigate the mechanical oscillatory behavior of ions, and in particular \({{\rm Li}^{+}, {\rm Na}^{+}, {\rm Rb}^{+}}\) and \({{\rm Cl}^{-}}\) ions, inside a cyclo[(–d-Ala–l-Ala)₄–] peptide nanotube using the continuum approximation along with the 6–12 Lennard–Jones (LJ) potential function. Assuming that each peptide unit is comprised of an inner and an outer tube, the van der Waals (vdW) potential energy and interaction force between an ion and a cyclic peptide nanotube (CPN) are determined analytically. With respect to the present formulations, a detailed parametric study is conducted on the vdW potential energy and interaction force distributions by varying the number of peptide units. Employing the conservation of mechanical energy principle, a novel expression for precise evaluation of oscillation frequency is introduced. To verify the accuracy of the proposed frequency expression, the results obtained from energy equation are compared with the ones predicted through solving the equation of motion numerically. The effects of number of peptide units and initial conditions including initial separation distance and velocity on the oscillatory behavior of various ions inside CPNs are explored. Among the considered ions, \({{\rm Cl}^{-}}\) ion is found to generate the highest frequency. According to the potential energy profile, one oscillatory zone for one peptide unit and different oscillatory zones for more than one peptide unit are observed. Numerical results indicate that optimal frequency decreases with increasing the number of peptide units and almost remains unchanged when the number of peptide units exceeds four.     

N/V-limit for stochastic dynamics in continuous particle systems

We provide an N/V-limit for the infinite particle, infinite volume stochastic dynamics associated with Gibbs states in continuous particle systems on ℝ ^d ,d≥1. Starting point is an N-particle stochastic dynamic with singular interaction and reflecting boundary condition in a subset Λ⊂ℝ ^d with finite volume (Lebesgue measure) V=|Λ|<∞. The aim is to approximate the infinite particle, infinite volume stochastic dynamic by the above N-particle dynamic in Λ as N→∞ and V→∞ such that N/V→ρ, where ρ is the particle density. First we derive an improved Ruelle bound for the canonical correlation functions under an appropriate relation between N and V. Then tightness is shown by using the Lyons–Zheng decomposition. The equilibrium measures of the accumulation points are identified as infinite volume canonical Gibbs measures by an integration by parts formula and the accumulation points themselves are identified as infinite particle, infinite volume stochastic dynamics via the associated martingale problem. Assuming a property closely related to Markov uniqueness and weaker than essential self-adjointness, via Mosco convergence techniques we can identify the accumulation points as Markov processes and show uniqueness. I.e., all accumulation corresponding to one invariant canonical Gibbs measure coincide. The proofs work for general repulsive interaction potentials ϕ of Ruelle type and all temperatures, densities, and dimensions d≥1, respectively. ϕ may have a nontrivial negative part and infinite range as e.g. the Lennard–Jones potential. Additionally, our result provides as a by-product an approximation of grand canonical Gibbs measures by finite volume canonical Gibbs measures with empty boundary condition.     

Bernstein—Szegő's Theorem for Sobolev Orthogonal Polynomials

In this paper we obtain the strong asymptotics for the sequence of orthogonal polynomials with respect to the inner product where ρ ₀ and ρ ₁ are weights which satisfy Szegő's condition, supported on a smooth Jordan closed curve or arc. December 14, 1997. Date revised: September 21, 1998. Date accepted: November 16, 1998.