Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

Electrolytes have been identified as some of the most influential components in the performance of electrochemical supercapacitors (ESs), which include: electrical double-layer capacitors, pseudocapacitors and hybrid supercapacitors. This paper reviews recent progress in the research and development of ES electrolytes. The electrolytes are classified into several categories, including: aqueous, organic, ionic liquids, solid-state or quasi-solid-state, as well as redox-active electrolytes. Effects of electrolyte properties on ES performance are discussed in detail. The principles and methods of designing and optimizing electrolytes for ES performance and application are highlighted through a comprehensive analysis of the literature. Interaction among the electrolytes, electro-active materials and inactive components (current collectors, binders, and separators) is discussed. The challenges in producing high-performing electrolytes are analyzed. Several possible research directions to overcome these challenges are proposed for future efforts, with the main aim of improving ESs' energy density without sacrificing existing advantages (e.g., a high power density and a long cycle-life) (507 references).

A review of electrolyte materials and compositions for electrochemical supercapacitors

https://www.crm.sns.it/media/course/3060/miehe+hofacker+welschinger10.pdf

A phase field model for rate-independent crack propagation: Robust algorithmic implementation based on operator splits

The computational modeling of failure mechanisms in solids due to fracture based on sharp crack discontinuities suffers in situations with complex crack topologies. This can be overcome by a diffusive crack modeling based on the introduction of a crack phase-field. In this paper, we outline a thermodynamically consistent framework for phase-field models of crack propagation in elastic solids, develop incremental variational principles and consider their numerical implementations by multi-field finite element methods. We start our investigation with an intuitive and descriptive derivation of a regularized crack surface functional that Γ-converges for vanishing length-scale parameter to a sharp crack topology functional. This functional provides the basis for the definition of suitable convex dissipation functions that govern the evolution of the crack phase-field. Here, we propose alternative rate-independent and viscous over-force models that ensure the local growth of the phase-field. Next, we define an energy storage function whose positive tensile part degrades with increasing phase-field. With these constitutive functionals at hand, we derive the coupled balances of quasi-static stress equilibrium and gradient-type phase-field evolution in the solid from the argument of virtual power. Here, we consider a canonical two-field setting for rate-independent response and a time-regularized three-field formulation with viscous over-force response. It is then shown that these balances follow as the Euler equations of incremental variational principles that govern the multi-field problems. These principles make the proposed formulation extremely compact and provide a perfect base for the finite element implementation, including features such as the symmetry of the monolithic tangent matrices. We demonstrate the performance of the proposed phase-field formulations of fracture by means of representative numerical examples. Copyright © 2010 John Wiley & Sons, Ltd.

Thermodynamically consistent phase‐field models of fracture: Variational principles and multi‐field FE implementations

A new approach for modelling discrete cracks in meshfree methods is described. In this method, the crack can be arbitrarily oriented, but its growth is represented discretely by activation of crack surfaces at individual particles, so no representation of the crack's topology is needed. The crack is modelled by a local enrichment of the test and trial functions with a sign function (a variant of the Heaviside step function), so that the discontinuities are along the direction of the crack. The discontinuity consists of cylindrical planes centred at the particles in three dimensions, lines centred at the particles in two dimensions. The model is applied to several 2D problems and compared to experimental data. Copyright © 2004 John Wiley & Sons, Ltd.

Cracking particles: A simplified meshfree method for arbitrary evolving cracks

Correlation between Dissolution Kinetics of Si, Al, and Fe from Aluminosilicate Precursor and Strength of Fly Ash-Based Geopolymer

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Editorial Computational Methods for Fracture

In this study, an experiment for the biaxial behavior of specimens was carried out to identify whether the isotropic flexure tensile stress of concrete in the BFT method is feasible. Another experiment for the improvement of the BFT method was conducted to ensure the isotropic flexure tensile stress of BFT specimens during the test. In addition, the biaxial flexure strength of concrete given by the improved BFT method was compared to the uniaxial flexure strength by the four-point bending test. Test results show that the isotropic flexure tensile stress of concrete using the BFT method was highly influenced by the surface conditions and warping of the specimens. Using improved BFT method, we could obtained the isotropic flexure tensile stress of concretes. The biaxial flexure strength of BFT was about 32% greater than the uniaxial flexure strength of the four-point bending test. In the experiment, with the smaller scatter, the improved BFT method gave a reliable biaxial flexure strength like the four-point bending test.

The Improvement of Biaxial Flexure Test (BFT) Method for Determination of the Biaxial Flexure Tensile Strength of Concrete

This study proposes a method for assistant environments to integrate 3D bridge model information and engineering document fragments. The engineering document content varies depending on the process. Therefore, we accept a loose coupling concept to support the independence of each information set instead of using a specific data model for effective integration. The engineering document is translated into an Extensible Markup Language (XML)-based structured format based on the explicit and apparent semantic structure of the document. An extended industry foundation classes (IFC) schema is proposed to manage the bridge information model, as well as document fragments. An information document (iMapDoc) is proposed to manage interim data to connect a 3D digital model, an IFC model, and engineering document fragments. Document fragments on a specific component in the 3D bridge model are retrieved to validate the developed integrated assistant module.

/pdf/development-of-open-assistant-environment-for-integrated-28taoqkp.pdf

Development of Open-Assistant Environment for Integrated Operation of 3D Bridge Model and Engineering Document Information

The characteristics of the biaxial flexural tensile strength of concretes was compared to that of the uniaxial strength. The uniaxial and biaxial strengths in this study were obtained from the classical modulus of rupture test and the biaxial flexural test recently developed by Zi and Oh and Zi et al., respectively. Three different sizes were considered to investigate the effect of the size of aggregates. To estimate the stochastic aspect of the strength, 32 specimens were used for each test. The average biaxial flexural fracture strength was about 20% greater than the uniaxial test. At the same time, the coefficient of variation for the biaxial test was 18% greater than the uniaxial test. This means that the probability of the biaxial cracking can be greater than the uniaxial cracking.

https://www.koreascience.kr:443/article/JAKO200819463917581.pdf

Goangseup Zi

Papers

Correlation between Dissolution Kinetics of Si, Al, and Fe from Aluminosilicate Precursor and Strength of Fly Ash-Based Geopolymer

Editorial Computational Methods for Fracture

The Improvement of Biaxial Flexure Test (BFT) Method for Determination of the Biaxial Flexure Tensile Strength of Concrete

Development of Open-Assistant Environment for Integrated Operation of 3D Bridge Model and Engineering Document Information

The Experimental Comparison of the Uniaxial and Biaxial Tensile Strengths of Concretes