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In the literature various notions of nonlocal curvature can be found. Here we propose a notion of nonlocal curvature tensor. This we do by generalizing an appropriate representation of the classical curvature tensor and by exploiting some analogies with certain fractional differential operators., Comment: 21 pages, 3 figures

This paper proposes a theory that bridges classical analytical mechanics and nonequilibrium thermodynamics. Its intent is to derive the evolution equations of a system from a stationarity principle for a suitably augmented Lagrangian action. This aim is attained for homogeneous systems, described by a finite number of state variables depending on time only. In particular, it is shown that away from equilibrium free energy and entropy are independent constitutive functions.

For surfaces without boundary, nonlocal notions of directional and mean curvatures have been recently given. Here, we develop alternative notions, special cases of which apply to surfaces with boundary. Our main tool is a new fractional or nonlocal area functional for compact surfaces.

The classical procedure devised by Irving and Kirkwood in 1950 and completed slightly later by Noll produces counterparts of the basic balance laws of standard continuum mechanics starting from an ordinary Hamiltonian description of the dynamics of a system of material points. Post-1980 molecular dynamics simulations of the time evolution of such systems use extended Hamiltonians such as those introduced by Andersen, Nos\'e, and Parrinello and Rahman. The additional terms present in these extensions affect the statistical properties of the system so as to capture certain target phenomenologies that would otherwise be beyond reach. We here propose a physically consistent application of the Irving-Kirkwood-Noll procedure to extended Hamiltonian systems of material points. Our procedure produces balance equations at the continuum level featuring non-standard terms, because the presence of auxiliary degrees of freedom gives rise to additional fluxes and sources that influence the thermodynamic and transport properties of the continuum model. Being aware of the additional contributions may prove crucial when designing multiscale computational schemes in which information is exchanged between the atomistic and continuum levels.

We propose a geometrically and physically nonlinear discrete mechanical model of graphene that assigns an energetic cost to changes in bond lengths, bond angles, and dihedral angles. We formulate a variational equilibrium problem for a rectangular graphene sheet with assigned balanced forces and couples uniformly distributed over opposite side pairs. We show that the resulting combination of stretching and bending makes achiral graphene easier to bend and harder (easier) to stretch for small (large) traction loads. Our general developments hold for a wide class of REBO potentials; we illustrate them in detail by numerical calculations performed in the case of a widely used 2nd-generation Brenner potential.

We validate the Timoshenko beam model as an approximation of the linear-elasticity model of a three-dimensional beam-like body. Our validation is achieved within the framework of $\Gamma$-convergence theory, in two steps: firstly, we construct a suitable sequence of energy functionals; secondly, we show that this sequence $\Gamma$-converges to a functional representing the energy of a Timoshenko beam.

The main purpose of this paper is to evaluate the self-stress state of single-wall carbon nanotubes (CNTs) and flat graphene strips (FGSs) in their natural equilibrium state, that is, the state prior to the application of external loads. We model CNTs as discrete elastic structures, whose shape and volume changes are governed by a Reactive Empirical Bond-Order interatomic potential of second generation. The kinematical variables we consider are bond lengths, bond angles, and dihedral angles; to changes of each of these variables we associate a work-conjugate nanostress. To determine the self-stress state in a given CNT, we formulate the load-free equilibrium problem as a minimum problem for the interatomic potential, whose solution yields the equilibrium nanostresses; next, by exploiting the nonlinear constitutive dependence we derive for nanostresses in terms of a list of kinematical variables, we determine the equilibrium values of the latter; finally, from the equilibrium values of the kinematical variables we deduce the natural geometry and, in particular, the natural radius. In the achiral case, when we can count on maximal intrinsic symmetries and hence the number of independent unknowns is reduced to a minimum, the stationarity conditions implied by energy minimization are relatively easy to derive and solve numerically; for chiral CNTs, we prefer to solve the minimum problem directly. We surmise that our discrete mechanical model may serve as a source of benchmarks for MD simulation algorithms. We find that self-stress depends on changes in both bond and dihedral angles in achiral CNTs and, in addition, on changes in bond length in chiral CNTs. Our analysis applies also to FGSs, whose self-stress and self-energy we evaluate; we find that, in FGSs self-stress is associated exclusively with changes in bond angle.

The discrete modeling of a large class of mechanical structures can be based on a stick-and-spring concept. We here present a stick-and-spring theory with potential application to the statics and the dynamics of such nanostructures as graphene, carbon nanotubes, viral capsids, and others. A key feature of our theory is its geometrical nonlinearity: we combine exactly defined strain measures with a general linear stress response; another, rarely found feature is a careful account of prestress states. A linear version is firstly proposed, where attention is restricted to study small displacements from an unstressed reference placement. Next, a theory linearized about a prestressed (preloaded or not) placement is displayed, which is based on a careful analysis of the tangent stiffness operator and its two parts, the elastic and prestress stiffness operators. Finally, two examples are proposed and solved; when an analytical solution is of prohibitive complication, numerical solutions are given, by the use of a specifically implemented `stick-and-spring' code.

In this paper, we propose a characterization of the mechanical response of the linearly elastic shell we associate to a single-wall carbon nanotube of arbitrary chirality. In Bajaj et al. 2013, we gave such a characterization in the case of zigzag and armchair nanotubes; in particular, we showed that the orthotropic response we postulated for the associated shells is to become isotropic in the graphene-limit, that is, when the shell radius grows bigger and bigger. Here we give an explicit recipe to construct the generally anisotropic response of the shell associated to a nanotube of any chirality in terms of the response of the shell associated to a related zigzag or armchair nanotube. The expected coupling of mechanical effects that anisotropy entrains is demonstrated in the case of a torsion problem, where the axial extension accompanying twist is determined analytically and found in good agreement with the available experimental data.

The classical low-dimensional models of thin structures are based on certain a priori assumptions on the three-dimensional deformation and/or stress fields, diverse in nature but all motivated by the smallness of certain dimensions with respect to others. In recent years, a considerable amount of work has been done in order to rigorously justify these a priori assumptions; in particular, several techniques have been introduced to make dimension re- duction rigorous. We here review, and to some extent reformulate, the main ideas common to these techniques, using some explicit dimension-reduction problems to exemplify the points we want to make., Comment: 12 pages, 2 figures

In this paper we propose a time discretization of a system of two parabolic equations describing diffusion-driven atom rearrangement in crystalline matter. The equations express the balances of microforces and microenergy; the two phase fields are the order parameter and the chemical potential. The initial and boundary-value problem for the evolutionary system is known to be well posed. Convergence of the discrete scheme to the solution of the continuous problem is proved by a careful development of uniform estimates, by weak compactness and a suitable treatment of nonlinearities. Moreover, for the difference of discrete and continuous solutions we prove an error estimate of order one with respect to the time step., Comment: Key words: Cahn-Hilliard equation, phase field model, time discretization, convergence, error estimates

We offer a revised exposition of the three types of heat-propagation theories proposed by Green and Naghdi, in the form they were given in 1992-3. Those theories, which make use of the notion of thermal displacement and allow for heat waves, are at variance with the standard Fourier theory; they have attracted considerable interest, and have been applied in a number of disparate physical circumstances, where heat propagation is coupled with elasticity, viscous flows, etc. However, their derivation is not exempt from criticisms, that we here detail, in hopes of opening the way to reconsideration of old applications and proposition of new ones.

The energy-influx/entropy-influx relation in the Green-Naghdi Type III theory of heat conduction is examined within a thermodynamical framework \`a la Mueller-Liu, where that relation is not specified a priori irrespectively of the constitutive class under attention. It is shown that the classical assumption, i.e., that the entropy influx and the energy influx are proportional via the absolute temperature, holds true if heat conduction is, in a sense that is made precise, isotropic. In addition, it is proven that the standard assumption does not hold in case of transversely isotropic conduction.

Existence and uniqueness are investigated for a nonlinear diffusion problem of phase-field type, consisting of a parabolic system of two partial differential equations, complemented by Neumann homogeneous boundary conditions and initial conditions. This system aims to model two-species phase segregation on an atomic lattice; in the balance equations of microforces and microenergy, the two unknowns are the order parameter and the chemical potential. A simpler version of the same system has recently been discussed in arXiv:1103.4585v1. In this paper, a fairly more general phase-field equation is coupled with a genuinely nonlinear diffusion equation. The existence of a global-in-time solution is proved with the help of suitable a priori estimates. In the case of a constant atom mobility, a new and rather unusual uniqueness proof is given, based on a suitable combination of variables., Comment: Key words: phase-field model, nonlinear laws, existence of solutions, new uniqueness proof

An existence result is proved for a nonlinear diffusion problem of phase-field type, consisting of a parabolic system of two partial differential equations, complemented by Neumann homogeneous boundary conditions and initial conditions. This system is meant to model two-species phase segregation on an atomic lattice under the presence of diffusion. A similar system has been recently introduced and analyzed in the paper arXiv:1103.4585 . Both systems conform to the general theory developed in [P. Podio-Guidugli, Models of phase segregation and diffusion of atomic species on a lattice, Ric. Mat. 55 (2006) 105-118]: two parabolic PDEs, interpreted as balances of microforces and microenergy, are to be solved for the order parameter and the chemical potential. In the system studied in this note, a phase-field equation fairly more general than in arXiv:1103.4585 is coupled with a highly nonlinear diffusion equation for the chemical potential, in which the conductivity coefficient is allowed to depend nonlinearly on both variables., Comment: Key words: viscous Cahn-Hilliard system, phase-field model, nonlinear conductivity, existence of solutions

This paper proposes a bottom-up sequence of modeling steps leading to a nanoscopically informed continuum, and as such macroscopic, theory of single-walled carbon nanotubes (SWCNTs). We provide a description of the geometry of the two most representative types of SWCNTs, armchair (A-) and zigzag (Z-), of their modules and of their elementary bond units. We believe ours to be the simplest shell theory that accounts accurately for the linearly elastic response of both A- and Z- CNTs. In fact, our theory can be shown to fit SWCNTs of whatever chirality; its main novel feature is perhaps the proposition of chirality-dependent concepts of effective thickness and effective radius.

This paper is concerned with a diffusion model of phase-field type, consisting of a parabolic system of two partial differential equations, interpreted as balances of microforces and microenergy, for two unknowns: the problem's order parameter and the chemical potential; each equation includes a viscosity term and the field equations are complemented by Neumann homogeneous boundary conditions and suitable initial conditions. In the recent paper arXiv:1103.4585v1 [math.AP] we proved that this problem is well posed and investigated the long-time behavior of its solutions. Here we discuss the asymptotic limit of the system as the viscosity coefficient of the order parameter equation tends to 0. We prove convergence of solutions to the corresponding solutions for the limit problem, whose long-time behavior we characterize; in the proofs, we employ compactness and monotonicity arguments., Comment: Key words: viscous Cahn-Hilliard system, phase field model, asymptotic limit, existence of solutions

We investigate a distributed optimal control problem for a phase field model of Cahn-Hilliard type. The model describes two-species phase segregation on an atomic lattice under the presence of diffusion; it has been recently introduced by the same authors in arXiv:1103.4585v1 [math.AP] and consists of a system of two highly nonlinearly coupled PDEs. For this reason, standard arguments of optimal control theory do not apply directly, although the control constraints and the cost functional are of standard type. We show that the problem admits a solution, and we derive the first-order necessary conditions of optimality., Comment: Key words: distributed optimal control, nonlinear phase field systems, first-order necessary optimality conditions

A theory of linearly elastic orthotropic shells is presented, with potential application to the continuous modeling of Carbon NanoTubes. Two relevant features are: the selected type of orthotropic response, which should be suitable to capture differences in chirality; the possibility of accounting for thickness changes due to changes in inter-wall separation to be expected in multi-wall CNTs. A simpler version of the theory is also proposed, in which orthotropy is preserved but thickness changes are excluded, intended for possible application to single-wall CNTs. Another feature of both versions of the present theory is boundary-value problems of torsion, axial traction, uniform inner pressure, and rim flexure, can be solved explicitly in closed form. Various directions of ongoing further research are indicated.

We study a diffusion model of phase field type, consisting of a system of two partial differential equations encoding the balances of microforces and microenergy; the two unknowns are the order parameter and the chemical potential. By a careful development of uniform estimates and the deduction of certain useful boundedness properties, we prove existence and uniqueness of a global-in-time smooth solution to the associated initial/boundary-value problem; moreover, we give a description of the relative omega-limit set., Comment: Key words: Cahn-Hilliard equation, phase field model, well-posedness, long-time behavior

In this paper we prove a local-in-time existence theorem for an initial-boundary value problem related to a model of temperature-dependent phase segregation that generalizes the standard Allen-Cahn's model. The problem is ruled by a system of two differential equations, one partial the other ordinary, interpreted as balances, respectively, of microforces and of microenergy, complemented by a transcendental condition on the three unknowns, that are: the order parameter entering the standard A-C equation, the chemical potential, and the absolute temperature. The results obtained by the authors in a recent paper and dealing with the isothermal case serve as a starting point for our existence proof, which relies on a fixed-point argument involving the Tychonoff-Schauder theorem., Comment: Key words: Allen-Cahn equation; integrodifferential system; temperature variable; local existence.

Lower bounds for the factors entering the standard notions of shear and torsion stiffness for a linearly elastic rod are established in a new and simple way. The proofs are based on the following criterion to identify the stiffness parameters entering rod theory: the rod's stored-energy density per unit length expressed in terms of force and moment resultants should equal the stored-energy density per unit length expressed in terms of stress components of a Saint-Venant cylinder subject to either flexure or torsion, according to the case. It is shown that the shear factor is always greater than one, whatever the cross section, a fact that is customarily stated without proof in textbooks of structure mechanics; and that the torsion factor is also greater than one, except when the cross section is a circle or a circular annulus, a fact that is usually proved making use of Saint-Venant's solution in terms of displacement components., Comment: 1 figure

We extend to materials with fading memory and materials with internal variables a result previously established by one of us for materials with instantaneous memory: the additive decomposability of the total energy into an internal and a kinetic part, and a representation of the latter and the inertial forces in terms of one and the same mass tensor.

A strengthened and generalized version of the standard Virtual Work Principle is shown to imply, in addition to bulk and boundary balances, a one-to-one correspondence between surface and edge hypertractions and hyperstrestress fields in second-grade continua. When edge hypertractions are constitutively taken null, the hyperstress is shown to take the form it has for a Navier-Stokes$-\alpha$ fluid, a relevant example of second-grade fluid-like material., Comment: 19 pages, 3 figures

In this paper we study a model for phase segregation consisting in a sistem of a partial and an ordinary differential equation. By a careful definition of maximal solution to the latter equation, this system reduces to an Allen-Cahn equation with a memory term. Global existence and uniqueness of a smooth solution are proven and a characterization of the omega-limit set is given.