Molecular dynamics simulation of fracture strength and morphology of defective graphene

Different types of defects can be introduced into graphene during material synthesis, and significantly influence the properties of graphene. In this work, we investigated the effects of structural defects, edge functionalisation and reconstruction on the fracture strength and morphology of graphene by molecular dynamics simulations. The minimum energy path analysis was conducted to investigate the formation of Stone-Wales defects. We also employed out-of-plane perturbation and energy minimization principle to study the possi-ble morphology of graphene nanoribbons with edge-termination. Our numerical results show that the fracture strength of graphene is dependent on defects and environmental temperature. However, pre-existing defects may be healed, resulting in strength recovery. Edge functionalization can induce compressive stress and ripples in the edge areas of gra-phene nanoribbons. On the other hand, edge reconstruction contributed to the tensile stress and curved shape in the graphene nanoribbons.

Prostate gland and extra-capsular tissue 3D reconstruction and measurement

Currently there are little objective parameters that can quantify the success of one form of prostate surgical removal over another. Accordingly, at Old Dominion University (ODU) we have been developing a process resulting in the use of software algorithms to assess the coverage and depth of extra-capsular soft tissue removed with the prostate by the various surgical approaches. Parameters such as the percent of capsule that is bare of soft tissue and where present the depth and extent of coverage have been assessed. First, visualization methods and tools are developed for images of prostate slices that are provided to ODU by the Pathology Department at Eastern Virginia Medical School (EVMS). The visualization tools interpolate and present 3D models of the prostates. Measurement algorithms are then applied to determine statistics about extra-capsular tissue coverage. This paper addresses the modeling, visualization, and analysis of prostate gland tissue to aid in quantifying prostate surgery success. Particular attention is directed towards the accuracy of these measurements and is addressed in the analysis discussions.

Critical Factors for Sustainable Post Natural Disaster Reconstruction : Chinese Data

While scientists continue to explore the level of climate change impact to new weather patterns and our environment in general, there have been some devastating natural disasters worldwide in the last two decades. Indeed natural disasters are becoming a major concern in our society. Yet in many previous examples, our reconstruction efforts only focused on providing short-term necessities. How to develop resilience in the long run is now a highlight for research and industry practice. This paper introduces a research project aimed at exploring the relationship between resilience building and sustainability in order to identify key factors during reconstruction efforts. From extensive literature study, the authors considered the inherent linkage between the two issues as evidenced from past research. They found that sustainability considerations can improve the level of resilience but are not currently given due attention. Reconstruction efforts need to focus on resilience factors but as part of urban development, they must also respond to the sustainability challenge. Sustainability issues in reconstruction projects need to be amplified, identified, processed, and managed properly. On-going research through empirical study aims to establish critical factors (CFs) for stakeholders in disaster prone areas to plan for and develop new building infrastructure through holistic considerations and balanced approaches to sustainability. A questionnaire survey examined a range of potential factors and the subsequent data analysis revealed six critical factors for sustainable Post Natural Disaster Reconstruction that include: considerable building materials and construction methods, good governance, multilateral coordination, appropriate land-use planning and policies, consideration of different social needs, and balanced combination of long-term and short-term needs. Findings from this study should have an influence on policy development towards Post Natural Disaster Reconstruction and help with the achievement of sustainable objectives.

Autologous vs. allogenic mesenchymal progenitor cells for the reconstruction of critical-sized segmental tibial bone defects in aged sheep

Mesenchymal progenitor cells (MPCs) represent an attractive cell population for bone tissue engineering. Their special immunological characteristics suggest that MPCs may be used in an allogenic application. The objective of this study was to compare the regenerative potential of autologous vs. allogenic MPCs in an ovine critical-sized segmental defect model. Ovine MPCs were isolated from bone marrow aspirates, expanded and cultured with osteogenic media for two weeks before implantation. Autologous and allogenic transplantation was performed by using the cell-seeded scaffolds, unloaded scaffolds and the application of autologous bone grafts served as control groups (n=6). Bone healing was assessed twelve weeks after surgery by radiology, micro computed tomography, biomechanical testing and histology. Radiology, biomechanical testing and histology revealed no significant difference in bone formation between the autologous and allogenic group. Both cell groups showed more bone formation than the scaffold alone, whereas the biomechanical data showed no significant differences between the cell-groups and the unloaded scaffolds. The results of the study suggest that scaffold based bone tissue engineering using allogenic cells offers the potential for an off the shelf product. Therefore, the results of this study serve as an important baseline for the translation of the assessed concepts into clinical application.

Critical factors for successful housing reconstruction projects following a major disaster

Post–disaster reconstruction projects are often considered ineffectual or unproductive because on many occasions in the past they have performed extremely poorly during post-contract occupation, or have failed altogether to deliver acceptable outcomes. In some cases, these projects have already failed even before their completion, leading many sponsor aid organisations to hold these projects up as examples of how not to deliver housing reconstruction. Research into some previous unsuccessful projects has revealed that often the lack of adequate knowledge regarding the context and complexity involved in the implementation of these projects is generally responsible for their failure. Post-disaster reconstruction projects are certainly very complex in nature, often very context-specific and they can vary widely in magnitude. Despite such complexity, reconstruction projects can still have a high likelihood of success if adequate consideration is given to the importance of factors which are known to positively influence reconstruction efforts. Good outcomes can be achieved when planners and practitioners ensure best practices are embedded in the design of reconstruction projects at the time reconstruction projects they are first instigated. This paper outlines and discusses factors that significantly contribute to the successful delivery of post-disaster housing reconstruction projects.

Numerical techniques for simulating a fractional mathematical model of epidermal wound healing

A number of mathematical models investigating certain aspects of the complicated process of wound healing are reported in the literature in recent years. However, effective numerical methods and supporting error analysis for the fractional equations which describe the process of wound healing are still limited. In this paper, we consider the numerical simulation of a fractional mathematical model of epidermal wound healing (FMM-EWH), which is based on the coupled advection-diffusion equations for cell and chemical concentration in a polar coordinate system. The space fractional derivatives are defined in the Left and Right Riemann-Liouville sense. Fractional orders in the advection and diffusion terms belong to the intervals (0, 1) or (1, 2], respectively. Some numerical techniques will be used. Firstly, the coupled advection-diffusion equations are decoupled to a single space fractional advection-diffusion equation in a polar coordinate system. Secondly, we propose a new implicit difference method for simulating this equation by using the equivalent of Riemann-Liouville and Grünwald-Letnikov fractional derivative definitions. Thirdly, its stability and convergence are discussed, respectively. Finally, some numerical results are given to demonstrate the theoretical analysis.

A novel numerical approximation for the space fractional advection-dispersion equation

In this paper, we consider a space fractional advection–dispersion equation. The equation is obtained from the standard advection–diffusion equation by replacing the first- and second-order space derivatives by the Riesz fractional derivatives of order β1 ∈ (0, 1) and β2 ∈ (1, 2], respectively. The fractional advection and dispersion terms are approximated by using two fractional centred difference schemes. A new weighted Riesz fractional finite-difference approximation scheme is proposed. When the weighting factor θ equals 12, a second-order accuracy scheme is obtained. The stability, consistency and convergence of the numerical approximation scheme are discussed. A numerical example is given to show that the numerical results are in good agreement with our theoretical analysis.

Numerical Characterization of Nanowires

In this chapter, we will present a contemporary review of the hitherto numerical characterization of nanowires (NWs). The bulk of the research reported in the literatures concern metallic NWs including Al, Cu, Au, Ag, Ni, and their alloys NWs. Research has also been reported for the investigation of some nonmetallic NWs, such as ZnO, GaN, SiC, SiO2. A plenty of researches have been conducted regarding the numerical investigation of NWs. Issues analyzed include structural changes under different loading situations, the formation and propagation of dislocations, and the effect of the magnitude of applied loading on deformation mechanics. Efforts have also been made to correlate simulation results with experimental measurements. However, direct comparisons are difficult since most simulations are carried out under conditions of extremely high strain/loading rates and small simulation samples due to computational limitations. Despite of the immense numerical studies of NWs, a significant work still lies ahead in terms of problem formulation, interpretation of results, identification and delineation of deformation mechanisms, and constitutive characterization of behavior. In this chapter, we present an introduction of the commonly adopted experimental and numerical approaches in studies of the deformation of NWs in Section 1. An overview of findings concerning perfect NWs under different loading situations, such as tension, compression, torsion, and bending are presented in Section 2. In Section 3, we will detail some recent results from the authors’ own work with an emphasis on the study of influences from different pre-existing defect on NWs. Some thoughts on future directions of the computational mechanics of NWs together with Conclusions will be given in the last section.

Two novel numerical methods for solving the two-dimensional fractional Fitzhugh-Nagumo-monodomain model

Fractional mathematical models represent a new approach to modelling complex spatial problems in which there is heterogeneity at many spatial and temporal scales. In this paper, a two-dimensional fractional Fitzhugh-Nagumo-monodomain model with zero Dirichlet boundary conditions is considered. The model consists of a coupled space fractional diffusion equation (SFDE) and an ordinary differential equation. For the SFDE, we first consider the numerical solution of the Riesz fractional nonlinear reaction-diffusion model and compare it to the solution of a fractional in space nonlinear reaction-diffusion model. We present two novel numerical methods for the two-dimensional fractional Fitzhugh-Nagumo-monodomain model using the shifted Grunwald-Letnikov method and the matrix transform method, respectively. Finally, some numerical examples are given to exhibit the consistency of our computational solution methodologies. The numerical results demonstrate the effectiveness of the methods.

Numerical methods of the variable-order Rayleigh-Stokes problem for a heated generalized second grade fluid with fractional derivative

Rayleigh–Stokes problems have in recent years received much attention due to their importance in physics. In this article, we focus on the variable-order Rayleigh–Stokes problem for a heated generalized second grade fluid with fractional derivative. Implicit and explicit numerical methods are developed to solve the problem. The convergence, stability of the numerical methods and solvability of the implicit numerical method are discussed via Fourier analysis. Moreover, a numerical example is given and the results support the effectiveness of the theoretical analysis.

Numerical approximation for a variable-order nonlinear reaction–subdiffusion equation

Fractional reaction–subdiffusion equations are widely used in recent years to simulate physical phenomena. In this paper, we consider a variable-order nonlinear reaction–subdiffusion equation. A numerical approximation method is proposed to solve the equation. Its convergence and stability are analyzed by Fourier analysis. By means of the technique for improving temporal accuracy, we also propose an improved numerical approximation. Finally, the effectiveness of the theoretical results is demonstrated by numerical examples.

The analytical solution and numerical solution of the fractional diffusion-wave equation with damping

Fractional partial differential equations have been applied to many problems in physics, finance, and engineering. Numerical methods and error estimates of these equations are currently a very active area of research. In this paper we consider a fractional diffusionwave equation with damping. We derive the analytical solution for the equation using the method of separation of variables. An implicit difference approximation is constructed. Stability and convergence are proved by the energy method. Finally, two numerical examples are presented to show the effectiveness of this approximation.

An accurate numerical scheme for the contraction of a bubble in a Hele-Shaw cell

We report on an accurate numerical scheme for the evolution of an inviscid bubble in radial Hele-Shaw flow, where the nonlinear boundary effects of surface tension and kinetic undercooling are included on the bubble-fluid interface. As well as demonstrating the onset of the Saffman-Taylor instability for growing bubbles, the numerical method is used to show the effect of the boundary conditions on the separation (pinch-off) of a contracting bubble into multiple bubbles, and the existence of multiple possible asymptotic bubble shapes in the extinction limit. The numerical scheme also allows for the accurate computation of bubbles which pinch off very close to the theoretical extinction time, raising the possibility of computing solutions for the evolution of bubbles with non-generic extinction behaviour.

Numerical solution of an optimal control model of dendritic cell treatment of a growing tumour

A new optimal control model of the interactions between a growing tumour and the host immune system along with an immunotherapy treatment strategy is presented. The model is based on an ordinary differential equation model of interactions between the growing tu- mour and the natural killer, cytotoxic T lymphocyte and dendritic cells of the host immune system, extended through the addition of a control function representing the application of a dendritic cell treat- ment to the system. The numerical solution of this model, obtained from a multi species Runge–Kutta forward-backward sweep scheme, is described. We investigate the effects of varying the maximum al- lowed amount of dendritic cell vaccine administered to the system and find that control of the tumour cell population is best effected via a high initial vaccine level, followed by reduced treatment and finally cessation of treatment. We also found that increasing the strength of the dendritic cell vaccine causes an increase in the number of natural killer cells and lymphocytes, which in turn reduces the growth of the tumour.

Thermal performance of load bearing cold-formed steel walls under fire conditions using numerical studies

Cold–formed Light gauge Steel Frame (LSF) wall systems are increasingly used in low-rise and multi-storey buildings and hence their fire safety has become important in the design of buildings. A composite LSF wall panel system was developed recently, where a thin insulation was sandwiched between two plasterboards to improve the fire performance of LSF walls. Many experimental and numerical studies have been undertaken to investigate the fire performance of non-load bearing LSF wall under standard conditions. However, only limited research has been undertaken to investigate the fire performance of load bearing LSF walls under standard and realistic design fire conditions. Therefore in this research, finite element thermal models of both the conventional load bearing LSF wall panels with cavity insulation and the innovative LSF composite wall panel were developed to simulate their thermal behaviour under standard and realistic design fire conditions. Suitable thermal properties were proposed for plasterboards and insulations based on laboratory tests and available literature. The developed models were then validated by comparing their results with available fire test results of load bearing LSF wall. This paper presents the details of the developed finite element models of load bearing LSF wall panels and the thermal analysis results. It shows that finite element models can be used to simulate the thermal behaviour of load bearing LSF walls with varying configurations of insulations and plasterboards. Failure times of load bearing LSF walls were also predicted based on the results from finite element thermal analyses. Finite element analysis results show that the use of cavity insulation was detrimental to the fire rating of LSF walls while the use of external insulation offered superior thermal protection to them. Effects of realistic design fire conditions are also presented in this paper.