Bond relaxation, electronic and magnetic behavior of 2D metals structures Y on Li(110) surface

We investigated the bond, electronic and magnetic behavior of adsorption Yttrium atoms on Lithium (110) surface using a combination of Bond-order-length-strength(BOLS) correlation and density-functional theory(DFT). We found that adsorption Y atoms on Li(110) surfaces form two-dimensional (2D) geometric structures of hexagon, nonagon, solid hexagonal, quadrangle and triangle. The consistent with the magnetic moment are 6.66{\mu}B, 5.54{\mu}B, 0.28{\mu}B, 1.04{\mu}B, 2.81{\mu}B, respectively. In addition, this work could pave the way for design new 2D metals electronic and magnetic properties

SplitPocket: identification of protein functional surfaces and characterization of their spatial patterns

SplitPocket (http://pocket.uchicago.edu/) is a web server to identify functional surfaces of protein from structure coordinates. Using the Alpha Shape Theory, we previously developed an analytical approach to identify protein functional surfaces by the geometric concept of a split pocket, which is a pocket split by a binding ligand. Our geometric approach extracts site-specific spatial information from coordinates of structures. To reduce the search space, probe radii are designed according to the physicochemical textures of molecules. The method uses the weighted Delaunay triangulation and the discrete flow algorithm to obtain geometric measurements and spatial patterns for each predicted pocket. It can also measure the hydrophobicity on a surface patch. Furthermore, we quantify the evolutionary conservation of surface patches by an index derived from the entropy scores in HSSP (homology-derived secondary structure of proteins). We have used the method to examine ∼1.16 million potential pockets and identified the split pockets in >26 000 structures in the Protein Data Bank. This integrated web server of functional surfaces provides a source of spatial patterns to serve as templates for predicting the functional surfaces of unbound structures involved in binding activities. These spatial patterns should also be useful for protein functional inference, structural evolution and drug design

A Design Path for Hierarchical Self-Assembly of Patchy Colloids

Patchy colloids are promising candidates for building blocks in directed self-assembly. To be successful the surface patterns need to both be simple enough to be synthesized, while feature-rich enough to cause the colloids to self-assemble into desired structures. Achieving this is a challenge for traditional synthesis methods. Recently it has been suggested that the surface pattern themselves can be made to self-assemble. In this paper we show that a wide range of functional structures can be made to self-assemble using this approach. More generally we present a design path for hierarchical targeted self-assembly of patchy colloids. At the level of the surface structure, we use a predictive method utilizing universality of patterns of stripes and spots, coupled with stoichiometric constraints, to cause highly specific and functional patterns to self-assemble on spherical surfaces. We use a minimalistic model of an alkanethiol on gold as a model system and demonstrate that, even with limited control over the interaction between surface constituents, we can obtain patterns that causes the colloids themselves to self-assemble into various complex geometric structures. We demonstrate how variations of the same design path cause in-silico self-assembly of strings, membranes, cubic and spherical aggregates, as well as various crystalline patterns.Comment: 8 pages, 5 figure

Modeling of 2D and 3D Assemblies Taking Into Account Form Errors of Plane Surfaces

The tolerancing process links the virtual and the real worlds. From the former, tolerances define a variational geometrical language (geometric parameters). From the latter, there are values limiting those parameters. The beginning of a tolerancing process is in this duality. As high precision assemblies cannot be analyzed with the assumption that form errors are negligible, we propose to apply this process to assemblies with form errors through a new way of allowing to parameterize forms and solve their assemblies. The assembly process is calculated through a method of allowing to solve the 3D assemblies of pairs of surfaces having form errors using a static equilibrium. We have built a geometrical model based on the modal shapes of the ideal surface. We compute for the completely deterministic contact points between this pair of shapes according to a given assembly process. The solution gives an accurate evaluation of the assembly performance. Then we compare the results with or without taking into account the form errors. When we analyze a batch of assemblies, the problem is to compute for the nonconformity rate of a pilot production according to the functional requirements. We input probable errors of surfaces (position, orientation, and form) in our calculus and we evaluate the quality of the results compared with the functional requirements. The pilot production then can or cannot be validated

Bivariate Hermite subdivision

A subdivision scheme for constructing smooth surfaces interpolating scattered data in $\mathbb{R}^3$ is proposed. It is also possible to impose derivative constraints in these points. In the case of functional data, i.e., data are given in a properly triangulated set of points $\{(x_i, y_i)\}_{i=1}^N$ from which none of the pairs $(x_i,y_i)$ and $(x_j,y_j)$ with $i\neq j$ coincide, it is proved that the resulting surface (function) is $C^1$. The method is based on the construction of a sequence of continuous splines of degree 3. Another subdivision method, based on constructing a sequence of splines of degree 5 which are once differentiable, yields a function which is $C^2$ if the data are not 'too irregular'. Finally the approximation properties of the methods are investigated

Computer Aspects of Solid Freeform Fabrication: Geometry, Process Control, and Design

Solid Freefonn Fabrication (SFF) is a class of manufacturing technologies aimed at the production of mechanical components without part-specific tooling or process planning. Originally used for creating modelsfor visualization, many industrial users of SFF technologies are realizing the greater potentialofSFF as legitimate manufacturing processes for producing patterns and, in some cases, functional.parts. Thus, SFF is becoming an important aspect of the product realization process in these industries. Solid Freefonn Fabrication arose from the dream of "push-button" prototyping, in which solid reproductions of three-dimensional geometric models are created automatically under computer control. Perhaps more than any other class of manufacturing technologies, computer software development has been an integral part of the emergence of SFF. As SFF technologies evolve toward the ability to create functional parts, computer issues gain more importance. This paper discusses three aspects of software design for SFF: processing of geometric data, global and local control of SFF processes, and computer-based analysis and design for SFF manufacturing. The discussion of geometric processing issues focuses on accuracy and completeness of input models, and the algorithms required to process such models. The interplay between the physics of SFF processing and the desired output geometry is discussed in terms of the development of model-based control algorithms for SFF. These two areas, geometric processing and control, are necessary for the practical implementation of any SFF technology. However, for SFF to realize its potential as an alternative for manufacturing functional parts, engineers must be provided with analysis and design tools for predicting mechanical properties, ensuring dimensional accuracy, choosing appropriate materials, selecting process parameter values, etc. For each of these three different but related areas of software design, the state-of-theart is assessed, contemporary research is summarized, and future needs are outlined.Mechanical Engineerin

Processing Elastic Surfaces and Related Gradient Flows

Surface processing tools and techniques have a long history in the fields of computer graphics, computer aided geometric design and engineering. In this thesis we consider variational methods and geometric evolution problems for various surface processing applications including surface fairing, surface restoration and surface matching. Geometric evolution problems are often based on the gradient flow of geometric energies. The Willmore functional, defined as the integral of the squared mean curvature over the surface, is a geometric energy that measures the deviation of a surface from a sphere. Therefore, it is a suitable functional for surface restoration, where a destroyed surface patch is replaced by a smooth patch defined as the minimizer of the Willmore functional with boundary conditions for the position and the normal at the patch boundary. However, using the Willmore functional does not lead to satisfying results if an edge or a corner of the surface is destroyed. The anisotropic Willmore energy is a natural generalization of the Willmore energy which has crystal-shaped surfaces like cubes or octahedra as minimizers. The corresponding L2-gradient flow, the anisotropic Willmore flow, leads to a fourth-order partial differential equation that can be written as a system of two coupled second second order equations. Using linear Finite Elements, we develop a semi-implicit scheme for the anisotropic Willmore flow with boundary conditions. This approach suffer from significant restrictions on the time step size. Effectively, one usually has to enforce time steps smaller than the squared spatial grid size. Based on a natural approach for the time discretization of gradient flows we present a new scheme for the time and space discretization of the isotropic and anisotropic Willmore flow. The approach is variational and takes into account an approximation of the L2-distance between the surface at the current time step and the unknown surface at the new time step as well as a fully implicity approximation of the anisotropic Willmore functional at the new time step. To evaluate the anisotropic Willmore energy on the unknown surface of the next time step, we first ask for the solution of an inner, secondary variational problem describing a time step of anisotropic mean curvature motion. The time discrete velocity deduced from the solution of the latter problem is regarded as an approximation of the anisotropic mean curvature vector and enters the approximation of the actual anisotropic Willmore functional. The resulting two step time discretization of the Willmore flow is applied to polygonal curves and triangular surfaces and is independent of the co-dimension. Various numerical examples underline the stability of the new scheme, which enables time steps of the order of the spatial grid size. The Willmore functional of a surface is referred to as the elastic surface energy. Another interesting application of modeling elastic surfaces as minimizers of elastic energies is surface matching, where a correspondence between two surfaces is subject of investigation. There, we seek a mapping between two surfaces respecting certain properties of the surfaces. The approach is variational and based on well-established matching methods from image processing in the parameter domains of the surfaces instead of finding a correspondence between the two surfaces directly in 3D. Besides the appropriate modeling we analyze the derived model theoretically. The resulting deformations are globally smooth, one-to-one mappings. A physically proper morphing of characters in computer graphic is capable with the resulting computational approach

Virtual manufacturing: prediction of work piece geometric quality by considering machine and set-up

Lien vers la version éditeur: http://www.tandfonline.com/doi/full/10.1080/0951192X.2011.569952#.U4yZIHeqP3UIn the context of concurrent engineering, the design of the parts, the production planning and the manufacturing facility must be considered simultaneously. The design and development cycle can thus be reduced as manufacturing constraints are taken into account as early as possible. Thus, the design phase takes into account the manufacturing constraints as the customer requirements; more these constraints must not restrict the creativity of design. Also to facilitate the choice of the most suitable system for a specific process, Virtual Manufacturing is supplemented with developments of numerical computations (Altintas et al. 2005, Bianchi et al. 1996) in order to compare at low cost several solutions developed with several hypothesis without manufacturing of prototypes. In this context, the authors want to predict the work piece geometric more accurately by considering machine defects and work piece set-up, through the use of process simulation. A particular case study based on a 3 axis milling machine will be used here to illustrate the authors’ point of view. This study focuses on the following geometric defects: machine geometric errors, work piece positioning errors due to fixture system and part accuracy

Multi-function based modeling of 3D heterogeneous wound scaffolds for improved wound healing

This paper presents a new multi-function based modeling of 3D heterogeneous porous wound scaffolds to improve wound healing process for complex deep acute or chronic wounds. An imaging-based approach is developed to extract 3D wound geometry and recognize wound features. Linear healing fashion of the wound margin towards the wound center is mimicked. Blending process is thus applied to the extracted geometry to partition the scaffold into a number of uniformly gradient healing regions. Computer models of 3D engineered porous wound scaffolds are then developed for solid freeform modeling and fabrication. Spatial variation over biomaterial and loaded bio-molecule concentration is developed based on wound healing requirements. Release of bio-molecules over the uniform healing regions is controlled by varying their amount and entrapping biomaterial concentration. Thus, localized controlled release is developed to improve wound healing. A prototype multi-syringe single nozzle deposition system is used to fabricate a sample scaffold. Proposed methodology is implemented and illustrative examples are presented in this paper

Geometric Modeling of Cellular Materials for Additive Manufacturing in Biomedical Field: A Review

Advances in additive manufacturing technologies facilitate the fabrication of cellular materials that have tailored functional characteristics. The application of solid freeform fabrication techniques is especially exploited in designing scaffolds for tissue engineering. In this review, firstly, a classification of cellular materials from a geometric point of view is proposed; then, the main approaches on geometric modeling of cellular materials are discussed. Finally, an investigation on porous scaffolds fabricated by additive manufacturing technologies is pointed out. Perspectives in geometric modeling of scaffolds for tissue engineering are also proposed