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A coupled thermo-hydro-mechanical model of jointed hard rock for compressed air energy storage
(2014)
Renewable energy resources such as wind and solar are intermittent, which causes instability when being connected to utility grid of electricity. Compressed air energy storage (CAES) provides an economic and technical viable solution to this problem by utilizing subsurface rock cavern to store the electricity generated by renewable energy in the form of compressed air. Though CAES has been used for over three decades, it is only restricted to salt rock or aquifers for air tightness reason. In this paper, the technical feasibility of utilizing hard rock for CAES is investigated by using a coupled thermo-hydro-mechanical (THM) modelling of nonisothermal gas flow. Governing equations are derived from the rules of energy balance, mass balance, and static equilibrium. Cyclic volumetric mass source and heat source models are applied to simulate the gas injection and production. Evaluation is carried out for intact rock and rock with discrete crack, respectively. In both cases, the heat and pressure losses using air mass control and supplementary air injection are compared.
Explicit solutions for the cohesive energy between carbon nanotubes, graphene and substrates are obtained through continuum modeling of the van der Waals interaction between them. The dependence of the cohesive energy on their size, spacing and crossing angles is analyzed. Checking against full atom molecular dynamics calculations and available experimental results shows that the continuum solution has high accuracy. The equilibrium distances between the nanotubes, graphene and substrates with minimum cohesive energy are also provided explicitly. The obtained analytical solution should be of great help for understanding the interaction between the nanostructures and substrates, and designing composites and nanoelectromechanical systems.
An analytical molecular mechanics model for the elastic properties of crystalline polyethylene
(2012)
We present an analytical model to relate the elastic properties of crystalline polyethylene based on a molecular mechanics approach. Along the polymer chains direction, the united-atom (UA) CH2-CH2 bond stretching, angle bending potentials are replaced with equivalent Euler-Bernoulli beams. Between any two polymer chains, the explicit formulae are derived for the van der Waals interaction represented by the linear springs of different stiffness. Then, the nine independent elastic constants are evaluated systematically using the formulae. The analytical model is finally validated by present united-atom molecular dynamics (MD) simulations and against available all-atom molecular dynamics results in the literature. The established analytical model provides an efficient route for mechanical characterization of crystalline polymers and related materials.
This thesis concerns the physical and mechanical interactions on carbon nanotubes and polymers by multiscale modeling. CNTs have attracted considerable interests in view of their unique mechanical, electronic, thermal, optical and structural properties, which enable them to have many potential applications.
Carbon nanotube exists in several structure forms, from individual single-walled carbon nanotubes (SWCNTs) and multi-walled carbon nanotubes (MWCNTs) to carbon nanotube bundles and networks. The mechanical properties of SWCNTs and MWCNTs have been extensively studied by continuum modeling and molecular dynamics (MD) simulations in the past decade since the properties could be important in the CNT-based devices. CNT bundles and networks feature outstanding mechanical performance and hierarchical structures and network topologies, which have been taken as a potential saving-energy material. In the synthesis of nanocomposites, the formation of the CNT bundles and networks is a challenge to remain in understanding how to measure and predict the properties of such large systems. Therefore, a mesoscale method such as a coarse-grained (CG) method should be developed to study the nanomechanical characterization of CNT bundles and networks formation.
In this thesis, the main contributions can be written as follows: (1) Explicit solutions for the cohesive energy between carbon nanotubes, graphene and substrates are obtained through continuum modeling of the van der Waals interaction between them. (2) The CG potentials of SWCNTs are established by a molecular mechanics model. (3) The binding energy between two parallel and crossing SWCNTs and MWCNTs is obtained by continuum modeling of the van der Waals interaction between them. Crystalline and amorphous polymers are increasingly used in modern industry as tructural materials due to its important mechanical and physical properties. For crystalline polyethylene (PE), despite its importance and the studies of available MD simulations and continuum models, the link between molecular and continuum descriptions of its mechanical properties is still not well established. For amorphous polymers, the chain length and temperature effect on their
elastic and elastic-plastic properties has been reported based on the united-atom (UA) and CG MD imulations in our previous work. However, the effect of the CL and temperature on the failure behavior is not understood well yet. Especially, the failure behavior under shear has been scarcely reported in previous work. Therefore, understanding the molecular origins of macroscopic fracture behavior such as fracture energy is a fundamental scientific challenge.
In this thesis, the main contributions can be written as follows: (1) An analytical molecular mechanics model is developed to obtain the size-dependent elastic properties of crystalline PE.
(2) We show that the two molecular mechanics models, the stick-spiral and the beam models, predict considerably different mechanical properties of materials based on energy equivalence. The difference between the two models is independent of the materials. (3) The tensile and shear failure behavior dependence on chain length and temperature in amorphous polymers are scrutinized using molecular dynamics simulations. Finally, the influence of polymer wrapped two neighbouring SWNTs’ dispersion on their load transfer is investigated by molecular dynamics (MD) simulations, in which the SWNTs' position, the polymer chain length and the temperature on the interaction force is systematically studied.
In this paper, we present an open-source code for the first-order and higher-order nonlocal operator method (NOM) including a detailed description of the implementation. The NOM is based on so-called support, dual-support, nonlocal operators, and an operate energy functional ensuring stability. The nonlocal operator is a generalization of the conventional differential operators. Combined with the method of weighed residuals and variational principles, NOM establishes the residual and tangent stiffness matrix of operate energy functional through some simple matrix without the need of shape functions as in other classical computational methods such as FEM. NOM only requires the definition of the energy drastically simplifying its implementation. The implementation in this paper is focused on linear elastic solids for sake of conciseness through the NOM can handle more complex nonlinear problems. The NOM can be very flexible and efficient to solve partial differential equations (PDEs), it’s also quite easy for readers to use the NOM and extend it to solve other complicated physical phenomena described by one or a set of PDEs. Finally, we present some classical benchmark problems including the classical cantilever beam and plate-with-a-hole problem, and we also make an extension of this method to solve complicated problems including phase-field fracture modeling and gradient elasticity material.
In this study, we propose a nonlocal operator method (NOM) for the dynamic analysis of (thin) Kirchhoff plates. The nonlocal Hessian operator is derived based on a second-order Taylor series expansion. The NOM does not require any shape functions and associated derivatives as ’classical’ approaches such as FEM, drastically facilitating the implementation. Furthermore, NOM is higher order continuous, which is exploited for thin plate analysis that requires C1 continuity. The nonlocal dynamic governing formulation and operator energy functional for Kirchhoff plates are derived from a variational principle. The Verlet-velocity algorithm is used for the time discretization. After confirming the accuracy of the nonlocal Hessian operator, several numerical examples are simulated by the nonlocal dynamic Kirchhoff plate formulation.
Material failure can be tackled by so-called nonlocal models, which introduce an intrinsic length scale into the formulation and, in the case of material failure, restore the well-posedness of the underlying boundary value problem or initial boundary value problem. Among nonlocal models, peridynamics (PD) has attracted a lot of attention as it allows the natural transition from continuum to discontinue and thus allows modeling of discrete cracks without the need to describe and track the crack topology, which has been a major obstacle in traditional discrete crack approaches. This is achieved by replacing the divergence of the Cauchy stress tensor through an integral over so-called bond forces, which account for the interaction of particles. A quasi-continuum approach is then used to calibrate the material parameters of the bond forces, i.e., equating the PD energy with the energy of a continuum. One major issue for the application of PD to general complex problems is that they are limited to fairly simple material behavior and pure mechanical problems based on explicit time integration. PD has been extended to other applications but losing simultaneously its simplicity and ease in modeling material failure. Furthermore, conventional PD suffers from instability and hourglass modes that require stabilization. It also requires the use of constant horizon sizes, which drastically reduces its computational efficiency. The latter issue was resolved by the so-called dual-horizon peridynamics (DH-PD) formulation and the introduction of the duality of horizons.
Within the nonlocal operator method (NOM), the concept of nonlocality is further extended and can be considered a generalization of DH-PD. Combined with the energy functionals of various physical models, the nonlocal forms based on the dual-support concept can be derived. In addition, the variation of the energy functional allows implicit formulations of the nonlocal theory. While traditional integral equations are formulated in an integral domain, the dual-support approaches are based on dual integral domains. One prominent feature of NOM is its compatibility with variational and weighted residual methods. The NOM yields a direct numerical implementation based on the weighted residual method for many physical problems without the need for shape functions. Only the definition of the energy or boundary value problem is needed to drastically facilitate the implementation. The nonlocal operator plays an equivalent role to the derivatives of the shape functions in meshless methods and finite element methods (FEM). Based on the variational principle, the residual and the tangent stiffness matrix can be obtained with ease by a series of matrix multiplications. In addition, NOM can be used to derive many nonlocal models in strong form.
The principal contributions of this dissertation are the implementation and application of NOM, and also the development of approaches for dealing with fractures within the NOM, mostly for dynamic fractures. The primary coverage and results of the dissertation are as follows:
-The first/higher-order implicit NOM and explicit NOM, including a detailed description of the implementation, are presented. The NOM is based on so-called support, dual-support, nonlocal operators, and an operate energy functional ensuring stability. The nonlocal operator is a generalization of the conventional differential operators. Combining with the method of weighted residuals and variational principles, NOM establishes the residual and tangent stiffness matrix of operate energy functional through some simple matrix without the need of shape functions as in other classical computational methods such as FEM. NOM only requires the definition of the energy drastically simplifying its implementation. For the sake of conciseness, the implementation in this chapter is focused on linear elastic solids only, though the NOM can handle more complex nonlinear problems. An explicit nonlocal operator method for the dynamic analysis of elasticity solid problems is also presented. The explicit NOM avoids the calculation of the tangent stiffness matrix as in the implicit NOM model. The explicit scheme comprises the Verlet-velocity algorithm. The NOM can be very flexible and efficient for solving partial differential equations (PDEs). It's also quite easy for readers to use the NOM and extend it to solve other complicated physical phenomena described by one or a set of PDEs. Several numerical examples are presented to show the capabilities of this method.
-A nonlocal operator method for the dynamic analysis of (thin) Kirchhoff plates is proposed. The nonlocal Hessian operator is derived from a second-order Taylor series expansion. NOM is higher-order continuous, which is exploited for thin plate analysis that requires $C^1$ continuity. The nonlocal dynamic governing formulation and operator energy functional for Kirchhoff plates are derived from a variational principle. The Verlet-velocity algorithm is used for time discretization. After confirming the accuracy of the nonlocal Hessian operator, several numerical examples are simulated by the nonlocal dynamic Kirchhoff plate formulation.
-A nonlocal fracture modeling is developed and applied to the simulation of quasi-static and dynamic fractures using the NOM. The phase field's nonlocal weak and associated strong forms are derived from a variational principle. The NOM requires only the definition of energy. We present both a nonlocal implicit phase field model and a nonlocal explicit phase field model for fracture; the first approach is better suited for quasi-static fracture problems, while the key application of the latter one is dynamic fracture. To demonstrate the performance of the underlying approach, several benchmark examples for quasi-static and dynamic fracture are solved.