There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality.

Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

I and i

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

다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

Statistics for Spatial Data.

▶ Addresses a wide range of timely environment, economic and energy topics ▶ A forum to review, analyze and stimulate the development, testing and implementation of mitigation and adaptation strategies at regional, national and global scales ▶ Contributes to real-time policy analysis and development as national and international policies and agreements are discussed and promulgated ▶ 94% of authors who answered a survey reported that they would definitely publish or probably publish in the journal again

Mitigation and Adaptation Strategies for Global Change

This paper presents a concurrent multiscale study for the deformation mechanism of monocrystalline copper under dynamic uniaxial tension. The multiscale simulation is based on the coupled meshless and molecular dynamic (MD) method. Using it, the size of computational model can be extended to a large dimension (in micrometer) with an atomistic resolution. The pure MD simulation is difficult to reach this microscopic dimension because the number of atoms will be too large. In this study, it has been revealed that the deformation behavior and mechanism of the copper is sensitive to its size, geometry, and loading strain rate. In addition, the Young’s modulus is found to be independent of the cross-sectional size and the strain rate range considered in this study. On the other hand, the yield stress decreases with specimen length and increases with the loading strain rate.

/pdf/a-multiscale-deformation-analysis-for-mono-crystalline-2v92ffuusk.pdf

A Multiscale Deformation Analysis for Mono-Crystalline Copper under Dynamic Uniaxial Tension

The large deformation analysis is one of major challenges in numerical modelling and simulation of metal forming. Because no mesh is used, the meshfree methods show good potential for the large deformation analysis. In this paper, a local meshfree formulation, based on the local weak-forms and the updated Lagrangian (UL) approach, is developed for the large deformation analysis. To fully employ the advantages of meshfree methods, a simple and effective adaptive technique is proposed, and this procedure is much easier than the re-meshing in FEM. Numerical examples of large deformation analysis are presented to demonstrate the effectiveness of the newly developed nonlinear meshfree approach. It has been found that the developed meshfree technique provides a superior performance to the conventional FEM in dealing with large deformation problems for metal forming.

/pdf/an-adaptive-local-meshfree-updated-lagrangian-approach-for-30qvzkroae.pdf

An adaptive local meshfree updated Lagrangian approach for large deformation analysis of metal forming

Two-dimensional (2D) van der Waals (vdW) ferroelectrics are core candidates for the development of next-generation non-volatile storage devices, which rely highly on ferroelectric stability and feasible approaches to manipulate the ferroelectric polarization and domain. Here, based on density functional theory calculations, we demonstrate that the bending deformation can not only manipulate the polarization direction and domain size of AgBiP2Se6 monolayers but also significantly improve the ferroelectric stability. The ordered polarization in the bent AgBiP2Se6 monolayers can be well maintained at a temperature of 200 K in molecular dynamics simulations; by contrast, it is broken at only 100 K for their freestanding counterparts. These phenomena can be attributed to synergic effects from the asymmetric strain energy induced by a strain gradient and a reduced migration barrier of Ag ions from convex to concave surfaces. More interestingly, a ferroelectric bubble can be induced in the monolayer under biaxial compression strain. This mechano-ferroelectric coupling represents a new mechanism and feasible route towards stabilization and polarization flip in 2D ferroelectrics.

Mechano-ferroelectric coupling: stabilization enhancement and polarization switching in bent AgBiP2Se6 monolayers.

The red blood cell (RBC) membrane consists of a lipid bilayer and spectrin-based cytoskeleton, which enclose haemoglobin-rich fluid. Numerical models of RBCs typically integrate the two membrane components into a single layer, preventing investigation of bilayer-cytoskeleton interaction. To address this constraint, a new RBC model which considers the bilayer and cytoskeleton separately is developed using the discrete element method (DEM). This is completed in 2D as a proof-of-concept, with an extension to 3D planned in the future. Resting RBC morphology predicted by the two-layer model is compared to an equivalent and well-established composite (one-layer) model with excellent agreement for critical cell dimensions. A parametric study is performed where area reduction ratio and spring constants are varied. It is found that predicted resting geometry is relatively insensitive to changes in spring stiffness, but a shape variation is observed for reduction ratio changes as expected.

/pdf/two-layer-red-blood-cell-membrane-model-using-the-discrete-z9dxk9dw9g.pdf

Two-Layer Red Blood Cell Membrane Model Using the Discrete Element Method

Revealing the Mechanical Bending Mechanisms of Single-Crystalline Rutile TiO2 Nanowires Near Room Temperature: Implications for Nanostructured Semiconductors

YuanTong Gu

Papers

A Multiscale Deformation Analysis for Mono-Crystalline Copper under Dynamic Uniaxial Tension

An adaptive local meshfree updated Lagrangian approach for large deformation analysis of metal forming

Mechano-ferroelectric coupling: stabilization enhancement and polarization switching in bent AgBiP2Se6 monolayers.

Two-Layer Red Blood Cell Membrane Model Using the Discrete Element Method

Revealing the Mechanical Bending Mechanisms of Single-Crystalline Rutile TiO2 Nanowires Near Room Temperature: Implications for Nanostructured Semiconductors