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Metal nanoparticles (NPs) encapsulated within Zr-based UiO-67 metal-organic frameworks (MOFs) have increased selectivity toward methanol in CO2 reduction reactions. However, the reduction mechanism in these systems remains unclear. We built upon prior work examining the synergistic interaction between Pt nanoparticles and Zr6O4(OH)4 clusters in UiO-67 and developed five distinct models representing the possible active sites in the Pt ⊂ MOF system. Density functional theory (DFT) calculations were employed to elucidate the CO2 reduction mechanism toward methanol, methane, and CO formation. Our findings support previous evidence showing that the interface between the Zr6O4(OH)4 cluster and platinum nanoparticles plays a crucial role in the activation of CO2 to CO or formate intermediates and its further reduction to methane and methanol, respectively. Furthermore, we found different CO2 hydrogenation mechanisms for interfaces involving Pt-flat terraces and Pt-edges. On Pt terraces and interfaces near Pt terraces, the reaction goes via CO, which can be desorbed as CO(g) or be further reduced to methane. On interfaces near Pt-edges, the reaction proceeds via formate and preferably forms methanol over methane. We designed experiments to validate our computational insights involving large and small Pt nanoparticles interacting with Zr6O4(OH)4 clusters. These experiments showed that only CO and methanol were formed when smaller nanoparticles were present. Notably, methane formed with CO and methanol in the presence of larger nanoparticles, highlighting the need for flat platinum surfaces at the interfaces for methane formation. We could also associate the IR signals corresponding to CO and bidentate formate with platinum nanoparticles and Zr6O4(OH)4 clusters, respectively. Theoretical models and e

Offshore floating facilities, such as the traditional oil and gas platforms and the more recent floating wind turbines, require mooring systems to restrain them at designated locations. A mooring system consists of an anchor embedded in the seabed soil, connected to an anchor chain (in soil) and mooring line (to the floating vessel or platform). The current practice of mooring system analysis usually only considers the mooring line segment suspended in water while the embedded chains and anchors are often simplified as fixed points or springs at mudline. There is a scarcity of approaches to model an entire mooring system, including the suspended mooring lines, embedded chains, and anchors. Furthermore, there are significant empiricism and limitations in the current studies of the embedded chains: 1) the chain links with complex geometry are mostly simplified as cylindrical bars; 2) normal and tangential soil resistances to embedded chain are expressed with empirical parameters; 3) the coupling nature of the normal and tangential soil resistances is largely neglected and they were simplistically related with a so-called friction coefficient; and 4) the analysis of the embedded chains is primarily limited to a two-dimensional plane. The aims of this thesis are to advance the understanding of the geotechnical behaviour of embedded chains and develop an integrated analysis approach for mooring systems. This thesis firstly investigates the soil resistances to anchor chains with consideration of their intricate geometry through three-dimensional finite element modelling. The chain-soil interaction is modelled by developing a new interface model, which is capable of accounting for the tangential resistance in tension. Uniaxial soil resistances along the normal N, lateral S and axial T directions of chain links are reported with consideration of the effect of the embedment depth, chain link type, link direction angle and interface roughness. Soil flow mechanisms are discuss

The shaft bearing capacity often plays a dominant role for the overall structural behaviour of axially loaded piles in offshore deep foundations. Under cyclic loading, a narrow zone of soil at the pile-soil interface is subject to cyclic shearing solicitations. Thereby, the soil may densify and lead to a decrease of confining stress around the pile due to micro-phenomena such as particle crushing, migration and rearrangement. This reduction of radial stress has a direct impact on the shaft capacity, potentially leading in extreme cases to pile failure. An adequate interface model is needed in order to model this behaviour numerically. Different authors have proposed models that take typical interface phenomena in account such as densification, grain breakage, normal pressure effect and roughness. However, as the models become more complex, a great number of material parameters need to be defined and calibrated. This paper proposes the adoption and transformation of an existing soil bulk model (Pastor- Zienkiewicz) into an interface model. To calibrate the new interface model, the results of an experimental campaign with the ring shear device under cyclic loading conditions are here presented. The constitutive model shows a good capability to reproduce typical features of sand behaviour such as cyclic compaction and dilatancy, which in saturated partially-drained conditions may lead to liquefaction and cyclic mobility phenomena.

The shaft bearing capacity often plays a dominant role for the overall structural behaviour of axially loaded piles in offshore deep foundations. Under cyclic loading, a narrow zone of soil at the pile-soil interface is subject to cyclic shearing solicitations. Thereby, the soil may densify and lead to a decrease of confining stress around the pile due to micro-phenomena such as particle crushing, migration and rearrangement. This reduction of radial stress has a direct impact on the shaft capacity, potentially leading in extreme cases to pile failure. An adequate interface model is needed in order to model this behaviour numerically. Different authors have proposed models that take typical interface phenomena in account such as densification, grain breakage, normal pressure effect and roughness. However, as the models become more complex, a great number of material parameters need to be defined and calibrated. This paper proposes the adoption and transformation of an existing soil bulk model (Pastor- Zienkiewicz) into an interface model. To calibrate the new interface model, the results of an experimental campaign with the ring shear device under cyclic loading conditions are here presented. The constitutive model shows a good capability to reproduce typical features of sand behaviour such as cyclic compaction and dilatancy, which in saturated partially-drained conditions may lead to liquefaction and cyclic mobility phenomena.

We analyze the motion of a sharp interface between fresh and salt groundwater in horizontal, confined aquifers of infinite extend. The analysis is based on earlier results of De Josselin de Jong (Proc Euromech 143:75–82, 1981). Parameterizing the height of the interface along the horizontal base of the aquifer and assuming the validity of the Dupuit–Forchheimer approximation in both the fresh and saltwater, he derived an approximate interface motion equation. This equation is a nonlinear doubly degenerate diffusion equation in terms of the height of the interface. In that paper, he also developed a stream function-based formulation for the dynamics of a two-fluid interface. By replacing the two fluids by one hypothetical fluid, with a distribution of vortices along the interface, the exact discharge field throughout the flow domain can be determined. Starting point for our analysis is the stream function formulation. We derive an exact integro-differential equation for the movement of the interface. We show that the pointwise differential terms are identical to the approximate Dupuit–Forchheimer interface motion equation as derived by De Josselin de Jong. We analyze (mathematical) properties of the additional integral term in the exact interface motion formulation to validate the approximate Dupuit–Forchheimer interface motion equation. We also consider the case of flat interfaces, and we study the behavior of the toe of the interface. In particular, we give a criterion for finite or infinite speed of propagation.

We analyze the motion of a sharp interface between fresh and salt groundwater in horizontal, confined aquifers of infinite extend. The analysis is based on earlier results of De Josselin de Jong (Proc Euromech 143:75–82, 1981). Parameterizing the height of the interface along the horizontal base of the aquifer and assuming the validity of the Dupuit–Forchheimer approximation in both the fresh and saltwater, he derived an approximate interface motion equation. This equation is a nonlinear doubly degenerate diffusion equation in terms of the height of the interface. In that paper, he also developed a stream function-based formulation for the dynamics of a two-fluid interface. By replacing the two fluids by one hypothetical fluid, with a distribution of vortices along the interface, the exact discharge field throughout the flow domain can be determined. Starting point for our analysis is the stream function formulation. We derive an exact integro-differential equation for the movement of the interface. We show that the pointwise differential terms are identical to the approximate Dupuit–Forchheimer interface motion equation as derived by De Josselin de Jong. We analyze (mathematical) properties of the additional integral term in the exact interface motion formulation to validate the approximate Dupuit–Forchheimer interface motion equation. We also consider the case of flat interfaces, and we study the behavior of the toe of the interface. In particular, we give a criterion for finite or infinite speed of propagation.

We analyze the motion of a sharp interface between fresh and salt groundwater in horizontal, confined aquifers of infinite extend. The analysis is based on earlier results of De Josselin de Jong (Proc Euromech 143:75–82, 1981). Parameterizing the height of the interface along the horizontal base of the aquifer and assuming the validity of the Dupuit–Forchheimer approximation in both the fresh and saltwater, he derived an approximate interface motion equation. This equation is a nonlinear doubly degenerate diffusion equation in terms of the height of the interface. In that paper, he also developed a stream function-based formulation for the dynamics of a two-fluid interface. By replacing the two fluids by one hypothetical fluid, with a distribution of vortices along the interface, the exact discharge field throughout the flow domain can be determined. Starting point for our analysis is the stream function formulation. We derive an exact integro-differential equation for the movement of the interface. We show that the pointwise differential terms are identical to the approximate Dupuit–Forchheimer interface motion equation as derived by De Josselin de Jong. We analyze (mathematical) properties of the additional integral term in the exact interface motion formulation to validate the approximate Dupuit–Forchheimer interface motion equation. We also consider the case of flat interfaces, and we study the behavior of the toe of the interface. In particular, we give a criterion for finite or infinite speed of propagation.

A novel damage mechanics-based continuous micro-model for the analysis of masonry-walls is presented and compared with other two well-known discrete micro-models. The discrete micro-models discretize masonry micro-structure with nonlinear interfaces for mortar-joints, and continuum elements for units. The proposed continuous micro-model discretizes both units and mortar-joints with continuum elements, making use of a tension/compression damage model, here refined to properly reproduce the nonlinear response under shear and to control the dilatancy. The three investigated models are validated against experimental results. They all prove to be similarly effective, with the proposed model being less time-consuming, due to the efficient format of the damage model. Critical issues for these types of micro-models are analysed carefully, such as the accuracy in predicting the failure load and collapse mechanism, the computational efficiency and the level of approximation given by a 2D plane-stress assumption., Peer Reviewed, Postprint (author's final draft)

This contribution discusses extended physical interface models for fluid-structure interaction problems and investigates their phenomenological effects on the behavior of coupled systems by numerical simulation. Besides the various types of friction at the fluid-structure interface the most interesting phenomena are related to effects due to additional interface stiffness and damping. The paper introduces extended models at the fluid-structure interface on the basis of rheological devices (Hooke, Newton, Kelvin, Maxwell, Zener). The interface is decomposed into a Lagrangian layer for the solid-like part and an Eulerian layer for the fluid-like part. The mechanical model for fluid-structure interaction is based on the equations of rigid body dynamics for the structural part and the incompressible Navier-Stokes equations for viscous flow. The resulting weighted residual form uses the interface velocity and interface tractions in both layers in addition to the field variables for fluid and structure. The weak formulation of the whole coupled system is discretized using space-time finite elements with a discontinuous Galerkin method for time-integration leading to a monolithic algebraic system. The deforming fluid domain is taken into account by deformable space-time finite elements and a pseudo-structure approach for mesh motion. The sensitivity of coupled systems to modification of the interface model and its parameters is investigated by numerical simulation of flow induced vibrations of a spring supported fluid-immersed cylinder. It is shown that the presented rheological interface model allows to influence flow-induced vibrations. © 2010 John Wiley & Sons, Ltd.

This contribution discusses extended physical interface models for fluid-structure interaction problems and investigates their phenomenological effects on the behavior of coupled systems by numerical simulation. Besides the various types of friction at the fluid-structure interface the most interesting phenomena are related to effects due to additional interface stiffness and damping. The paper introduces extended models at the fluid-structure interface on the basis of rheological devices (Hooke, Newton, Kelvin, Maxwell, Zener). The interface is decomposed into a Lagrangian layer for the solid-like part and an Eulerian layer for the fluid-like part. The mechanical model for fluid-structure interaction is based on the equations of rigid body dynamics for the structural part and the incompressible Navier-Stokes equations for viscous flow. The resulting weighted residual form uses the interface velocity and interface tractions in both layers in addition to the field variables for fluid and structure. The weak formulation of the whole coupled system is discretized using space-time finite elements with a discontinuous Galerkin method for time-integration leading to a monolithic algebraic system. The deforming fluid domain is taken into account by deformable space-time finite elements and a pseudo-structure approach for mesh motion. The sensitivity of coupled systems to modification of the interface model and its parameters is investigated by numerical simulation of flow induced vibrations of a spring supported fluid-immersed cylinder. It is shown that the presented rheological interface model allows to influence flow-induced vibrations. © 2010 John Wiley & Sons, Ltd.

The aims of this thesis are to study the fracture behaviour in unreinforced masonry, to carry out a limited experimental program on three-point bending (TPB) masonry panels and to develop a time-dependent fracture formulation for the study of mode I fracture in quasi-brittle materials. A micro-model for fracture in unreinforced masonry is developed using the concept of the discrete crack approach. All basic masonry failure modes are taken into account. To capture brick diagonal tensile cracking and masonry crushing, a linear compression cap is proposed with a criterion for defining the compression cap. The failure surface for brick and brick-mortar interfaces are modelled using a Mohr-Coulomb failure surface with a tension cut-off and a linear compression cap. The fracture formulation, in nonholonomic rate form within a quasi-prescribed displacement approach, is based on a piecewise-linear constitutive law and is in the form of a so-called ?linear complementarity problem? (LCP). The proposed model has been applied to simulating fracture in masonry shear walls and masonry TPB panels. An experimental program was undertaken to investigate the failure behaviour of masonry panels under TPB with relatively low strength mortar. The basic material parameters were obtained from compression, TPB and shear tests on bricks, mortar and brick-mortar interfaces. The experimental results showed that the failure of masonry TPB panels is governed by both tensile and shear failure rather than just tensile failure. The simulation of the masonry TPB tests compared well with the experimental results. In addition, the LCP fracture formulation is enhanced to study the time-dependent mode I fracture in quasi-brittle materials. Two main time-dependent sources, the viscoelasticity of the bulk material and the crack rate dependent opening, are taken into account. A simplified crack rate model is proposed to include the rate-dependent crack opening. The model is applied to predicting time-depen

The general trend toward increased use of computer models and simulations during product development has led to a need for accurate and reliable product models. The function of many products relies on contact interfaces between interacting components. To simulate the behavior of such products, accurate models of both components and interfaces are required. Depending on the purpose of the simulation, interface models of different degrees of complexity are needed. In simulation of very large systems with many interfaces, it might be computationally expensive to integrate detailed models of each individual interface. Condensed models, or abstractions, that describe the interface properties with a minimum of degrees of freedom are therefore required. This thesis deals with mechanical interfaces with an emphasis on friction. In the four appended papers friction models are discussed in terms of condensed models, as well as in terms of more detailed contact models. The aim is to study how friction can be modeled in behavioral simulation of products and to discuss the convenience and relevance of using different types of friction models as building blocks of a system model in behavioral simulations. Paper A presents a review of existing condensed friction models for sliding contacts under different running conditions and discusses the models from both simulation and tribological points of view. In papers B and C a simplified contact model, called the elastic foundation model, is used to model friction in a boundary-lubricated rolling and sliding contact. The model is integrated in a dynamic rigid body model of a mechanical system, the system behavior is simulated, and the result is compared with experimental results. Paper D discusses the application of the elastic foundation model to rough surface contact problems and investigates how the error in the elastic foundation results depends on surface roughness., QC 20101129

The general trend toward increased use of computer models and simulations during product development has led to a need for accurate and reliable product models. The function of many products relies on contact interfaces between interacting components. To simulate the behavior of such products, accurate models of both components and interfaces are required. Depending on the purpose of the simulation, interface models of different degrees of complexity are needed. In simulation of very large systems with many interfaces, it might be computationally expensive to integrate detailed models of each individual interface. Condensed models, or abstractions, that describe the interface properties with a minimum of degrees of freedom are therefore required. This thesis deals with mechanical interfaces with an emphasis on friction. In the four appended papers friction models are discussed in terms of condensed models, as well as in terms of more detailed contact models. The aim is to study how friction can be modeled in behavioral simulation of products and to discuss the convenience and relevance of using different types of friction models as building blocks of a system model in behavioral simulations. Paper A presents a review of existing condensed friction models for sliding contacts under different running conditions and discusses the models from both simulation and tribological points of view. In papers B and C a simplified contact model, called the elastic foundation model, is used to model friction in a boundary-lubricated rolling and sliding contact. The model is integrated in a dynamic rigid body model of a mechanical system, the system behavior is simulated, and the result is compared with experimental results. Paper D discusses the application of the elastic foundation model to rough surface contact problems and investigates how the error in the elastic foundation results depends on surface roughness., QC 20101129

The general trend toward increased use of computer models and simulations during product development has led to a need for accurate and reliable product models. The function of many products relies on contact interfaces between interacting components. To simulate the behavior of such products, accurate models of both components and interfaces are required. Depending on the purpose of the simulation, interface models of different degrees of complexity are needed. In simulation of very large systems with many interfaces, it might be computationally expensive to integrate detailed models of each individual interface. Condensed models, or abstractions, that describe the interface properties with a minimum of degrees of freedom are therefore required. This thesis deals with mechanical interfaces with an emphasis on friction. In the four appended papers friction models are discussed in terms of condensed models, as well as in terms of more detailed contact models. The aim is to study how friction can be modeled in behavioral simulation of products and to discuss the convenience and relevance of using different types of friction models as building blocks of a system model in behavioral simulations. Paper A presents a review of existing condensed friction models for sliding contacts under different running conditions and discusses the models from both simulation and tribological points of view. In papers B and C a simplified contact model, called the elastic foundation model, is used to model friction in a boundary-lubricated rolling and sliding contact. The model is integrated in a dynamic rigid body model of a mechanical system, the system behavior is simulated, and the result is compared with experimental results. Paper D discusses the application of the elastic foundation model to rough surface contact problems and investigates how the error in the elastic foundation results depends on surface roughness., QC 20101129

The general trend toward increased use of computer models and simulations during product development has led to a need for accurate and reliable product models. The function of many products relies on contact interfaces between interacting components. To simulate the behavior of such products, accurate models of both components and interfaces are required. Depending on the purpose of the simulation, interface models of different degrees of complexity are needed. In simulation of very large systems with many interfaces, it might be computationally expensive to integrate detailed models of each individual interface. Condensed models, or abstractions, that describe the interface properties with a minimum of degrees of freedom are therefore required. This thesis deals with mechanical interfaces with an emphasis on friction. In the four appended papers friction models are discussed in terms of condensed models, as well as in terms of more detailed contact models. The aim is to study how friction can be modeled in behavioral simulation of products and to discuss the convenience and relevance of using different types of friction models as building blocks of a system model in behavioral simulations. Paper A presents a review of existing condensed friction models for sliding contacts under different running conditions and discusses the models from both simulation and tribological points of view. In papers B and C a simplified contact model, called the elastic foundation model, is used to model friction in a boundary-lubricated rolling and sliding contact. The model is integrated in a dynamic rigid body model of a mechanical system, the system behavior is simulated, and the result is compared with experimental results. Paper D discusses the application of the elastic foundation model to rough surface contact problems and investigates how the error in the elastic foundation results depends on surface roughness., QC 20101129

The general trend toward increased use of computer models and simulations during product development has led to a need for accurate and reliable product models. The function of many products relies on contact interfaces between interacting components. To simulate the behavior of such products, accurate models of both components and interfaces are required. Depending on the purpose of the simulation, interface models of different degrees of complexity are needed. In simulation of very large systems with many interfaces, it might be computationally expensive to integrate detailed models of each individual interface. Condensed models, or abstractions, that describe the interface properties with a minimum of degrees of freedom are therefore required. This thesis deals with mechanical interfaces with an emphasis on friction. In the four appended papers friction models are discussed in terms of condensed models, as well as in terms of more detailed contact models. The aim is to study how friction can be modeled in behavioral simulation of products and to discuss the convenience and relevance of using different types of friction models as building blocks of a system model in behavioral simulations. Paper A presents a review of existing condensed friction models for sliding contacts under different running conditions and discusses the models from both simulation and tribological points of view. In papers B and C a simplified contact model, called the elastic foundation model, is used to model friction in a boundary-lubricated rolling and sliding contact. The model is integrated in a dynamic rigid body model of a mechanical system, the system behavior is simulated, and the result is compared with experimental results. Paper D discusses the application of the elastic foundation model to rough surface contact problems and investigates how the error in the elastic foundation results depends on surface roughness., QC 20101129

Placement and compaction of the backfill behind an earth retaining wall may induce a vertical shear force at the soil-to-wall interface. This vertical shear force, or downdrag, is beneficial for the stability of the structure. A significant reduction in construction costs may result if the downdrag is accounted for during design. This potential reduction in costs is particularly interesting in the case of U.S. Army Corps of Engineers lock walls. A simplified procedure is available in the literature for estimating the downdrag force developed at the wall-backfill interface during backfilling of a retaining wall. However, finite element analyses of typical U.S. Army Corps of Engineers lock walls have shown that the magnitude of the downdrag force may decrease during operation of the lock with a rise in the water table in the backfill. They have also shown that pre- and post-construction stress paths followed by interface elements often involve simultaneous changes in shear and normal stresses and unloading-reloading. The hyperbolic formulation for interfaces (Clough and Duncan 1971) is accurate for modeling the interface response in the primary loading stage under constant normal stress. However, it has not been extended to model simultaneous changes in shear and normal stresses or unloading-reloading of the interface. The purpose of this research was to develop an interface model capable of giving accurate predictions of the interface response under field loading conditions, and to implement this model in a finite element program. In order to develop the necessary experimental data, a series of tests were performed on interfaces between concrete and two different types of sand. The tests included initial loading, staged shear, unloading-reloading, and shearing along complex stress paths. An extended hyperbolic model for interfaces was developed based on the results of the tests. The model is based on Clough and Duncan (1971) hyperbolic formulation, which has been ext