水化硅酸钙纳米压痕分子动力学模拟方法优化

针对水化硅酸钙纳米压痕模型忽视了压头与基底之间相互作用的问题，由尺寸差异引起的金刚石压头难以计算的问题，以及Wittmann模型无法得到实际接触面积的问题，提出了新的模型与计算方法．结合分子动力学方法，采用金刚石压头-Wittmann模型基底的组合方式构建无定形态水化硅酸钙纳米压痕试验模型．在建模阶段，考虑到压头模型与基底模型粒子间尺寸差异，提出了等比例替换模型，通过公式推导并就不同尺寸模拟结果验证了等比例替换模型的可行性．在计算阶段，提出了局部前处理的弛豫方法进行模拟．确定最大荷载位置处的接触面积为546 nm2，进而求出水化硅酸钙模型硬度H为0.84 GPa、折合模量Er为30.52 GPa．并通过纳米压痕试验，验证了模拟结果的准确性，证明了模型的科学性，对今后水化硅酸钙(C-S-H)纳米层面的模拟具有重要借鉴意义．     

The Cytotoxic Effect of α-Synuclein Aggregates

Parkinson's disease is a neurodegenerative disorder involving a functional protein, α-synuclein, whose primary function is related to vesicle trafficking. However, α-synuclein is prone to form aggregates, and these inclusions, known as Lewy bodies, are the hallmark of Parkinson's disease. α-synuclein can alter its conformation and acquire aggregating capacity, forming aggregates containing β-sheets. This protein's pathogenic importance is based on its ability to form oligomers that impair synaptic transmission and neuronal function by increasing membrane permeability and altering homeostasis, generating a deleterious effect over cells. First, we establish that oligomers interfere with the mechanical properties of 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) membrane, as demonstrated by nanoindentation curves. In contrast, nanoindentation revealed that the α-synuclein monomer's presence leads to a much more resistant lipid bilayer. Moreover, the oligomers’ interaction with cell membranes can promote lactate dehydrogenase (LDH) release, suggesting the activation of cytotoxic events.     

The Mechanical and Biological Performance of Photopolymerized Gelatin-Based Hydrogels as a Function of the Reaction Media

From the first experiments with biomaterials to mimic tissue properties, the mechanical and biochemical characterization has evolved extensively. Several properties can be described, however, what should be essential is to conduct a proper and physiologically relevant characterization. Herein, the influence of the reaction media (RM) and swelling media (SM)–phosphate buffered saline (PBS) and Dulbecco's modified Eagle's medium (DMEM) with two different glucose concentrations–is described in gelatin methacrylamide (GelMA) hydrogel mechanics and in the biological behavior of two tumoral cell lines (Caco-2 and HCT-116). All scaffolds are UV-photocrosslinked under identical conditions and evaluated for mass swelling ratio and stiffness. The results indicate that stiffness is highly susceptible to the RM, but not to the SM. Additionally, PBS-prepared hydrogels exhibited a higher photopolymerization degree according to high resolution magic-angle spinning (HR-MAS) NMR. These findings correlate with the biological response of Caco-2 and HCT-116 cells seeded on the substrates, which demonstrated flatter morphologies on stiffer hydrogels. Overall, cell viability and proliferation are excellent for both cell lines, and Caco-2 cells displayed a characteristic apical-basal polarization based on F-actin/Nuclei fluorescence images. These characterization experiments highlight the importance of conducting mechanical testing of biomaterials in the same medium as cell culture.     

MD simulation for nanocrystals

Molecular dynamic (MD) provided anab initio simulation for nano-scale mechanical behavior of materials, provided that the inter-atomic potential is accurately prescribed. MD is particularly suitable in simulating the formation, the deformation, and the evolution of nanocrystals under a fast strain rate. To tackle large scale system and nano-seconds time duration, parallel algorithm is desired. The present paper reviews the recent advances in MD simulation for nanocrystals rithm is desired. The present paper reviews the recent advances in MD simulation for nanocrstals with attention focused on the applications toward nanomechanics. The examined issues are: formation of nanocrystalline metals, nanoindentation on nancorystals, fast deformation of nanocrystals, orderdisorder transition, and nano-particle impact. The project supported by the National Natural Science Foundation of China (101212202 and 90205023)     

纳米压痕过程的三维有限元数值试验研究

采用有限元方法模拟了纳米压痕仪的加、卸载过程，三维有限元模型考虑了纳米压痕仪的标准Berkovich压头．介绍了有限元模型的几何参数、边界条件、材料特性与加载方式，讨论了摩擦、滑动机制、试件模型的大小对计算结果的影响，进行了计算结果与标准试样实验结果的比较，证实了模拟的可靠性．在此基础上，重点研究了压头尖端曲率半径对纳米压痕实验数据的影响．对比分析了尖端曲率半径r＝0与r＝100nm两种压头的材料压痕载荷—位移曲线．结果表明，当压头尖端曲率半径r≠0时，基于经典的均匀连续介质力学本构理论、传统的实验手段与数据处理方法，压痕硬度值会随着压痕深度的减小而升高．     

氮化钛沉积膜的摩擦性能研究

采用等离子电弧沉积法在9Crl8钢表面制备了厚约0．5μm的TiN薄膜，通过显微硬度测试以及纳米压痕和纳米划痕试验，对比考察了9Crl8钢及其表面T|N薄膜的机械和摩擦性能．结果表明，9Crl8钢及其表面T．N沉积膜的纳米硬度分别为8GPa和38GPa，弹性模量分别为250GPa和580GPa，9Crl8、TiN和有机薄膜的摩擦系数分别为0．40、0．12和0．10；TiN沉积膜可显著提高基体钢的承载和耐磨能力．     

Accelerated quasicontinuum: a practical perspective on hyper-QC with application to nanoindentation

Abstract

Hyper-QC is a multiscale method based on the quasicontinuum (QC) method in which time is accelerated using hyperdynamics through the addition of a suitable bias potential. This paper describes the practical details of implementing and carrying out hyper-QC simulations and introduces a novel mechanism-based bias potential for deformation processes in face-centred cubic (fcc) systems. The factors limiting the maximum achievable acceleration are discussed. The method is demonstrated for nanoindentation into a thin film of single crystal fcc nickel at near experimental loading rates. Speed up factors as high as 10,000 are achieved. The simulations reveal a thermally activated dislocation nucleation mechanism with a logarithmic dependence on temperature and indenter velocity in agreement with a theoretical model.     

Nanoindentation as a Probe for Mechanically‐Induced Molecular Migration in Layered Organic Donor–Acceptor Complexes

Nanoindentation and scratch experiments on 1:1 donor–acceptor complexes, 1 and 2 , of 1,2,4,5‐tetracyanobenzene with pyrene and phenanthrene, respectively, reveal long‐range molecular layer gliding and large interaction anisotropy. Due to the layered arrangements in these crystals, these experiments that apply stress in particular directions result in the breaking of interlayer interactions, thus allowing molecular sheets to glide over one another with ease. Complex 1 has a layered crystal packing wherein the layers are 68° skew under the (002) face and the interlayer space is stabilized by van der Waals interactions. Upon indenting this surface with a Berkovich tip, pile‐up of material was observed on just one side of the indenter due to the close angular alignment of the layers with the half angle of the indenter tip (65.35°). The interfacial differences in the elastic modulus (21 %) and hardness (16 %) demonstrate the anisotropic nature of crystal packing. In 2 , the molecular stacks are arranged in a staggered manner; there is no layer arrangement, and the interlayer stabilization involves C? H???N hydrogen bonds and π???π interactions. This results in a higher modulus (20 %) for (020) as compared to (001), although the anisotropy in hardness is minimal (4 %). The anisotropy within a face was analyzed using AFM image scans and the coefficient of friction of four orthogonal nanoscratches on the cleavage planes of 1 and 2 . A higher friction coefficient was obtained for 2 as compared to 1 even in the cleavage direction due to the presence of hydrogen bonds in the interlayer region making the tip movement more hindered.     

Local strain and defects in silicon wafers due to nanoindentation revealed by full‐field X‐ray microdiffraction imaging

Quantitative characterization of local strain in silicon wafers is critical in view of issues such as wafer handling during manufacturing and strain engineering. In this work, full‐field X‐ray microdiffraction imaging using synchrotron radiation is employed to investigate the long‐range distribution of strain fields in silicon wafers induced by indents under different conditions in order to simulate wafer fabrication damage. The technique provides a detailed quantitative mapping of strain and defect characterization at the micrometer spatial resolution and holds some advantages over conventional methods.