Modelling structure, phase transition, and vibrational spectroscopy of silica at extreme conditions

The outline of my thesis is the following: In Chapter 1, I present more details related to the motivation for studying silica. In Chapter 2, I mainly discuss the force matching method which has been used to construct the force field, and some methology. In Chapter 3, I show how the performance of the potential and how it can be used to calculate infrared and Raman spectra, focusing on the the calcuation of the spectra for high-temperature phase. Based on the calculated specta and the structural analysis, more profound understanding of the silica high-temperature phase is given. I will show in Chapters 4 and 5, pressure\u2013induced changes in oxygen packing in quartz and cristobalite can be understood based on well-known transition paths for close-packing lattices. I will present in Chapter 6, a microscopic picture of the compression mechanisms of silica glass. In order to advance the understanding of pressure-induced amorphization, in Chapter 7 I also studied one example of the silica clathrate (type I) under pressure. I will then summarise the main results of my work in Chapter 8

The design of a 250MHz CMOS bandpass sigma-delta A/D modulator with continuous-time circuitry

Master'sMASTER OF ENGINEERIN

Phase transition of a one-dimensional Ising model with distance-dependent connections

The critical behavior of Ising model on a one-dimensional network, which has long-range connections at distances $l>1$ with the probability $\Theta(l)\sim l^{-m}$, is studied by using Monte Carlo simulations. Through studying the Ising model on networks with different $m$ values, this paper discusses the impact of the global correlation, which decays with the increase of $m$, on the phase transition of the Ising model. Adding the analysis of the finite-size scaling of the order parameter $[]$, it is observed that in the whole range of $0<m<2$, a finite-temperature transition exists, and the critical exponents show consistence with mean-field values, which indicates a mean-field nature of the phase transition.Comment: 5 pages,8 figure

Structure and Properties of Dense Silica Glass

The O K-edge x-ray Raman scattering (XRS), Brillouin scattering and diffraction studies on silica glass at high pressure have been elucidated in a unified manner using model structures obtained from First-Principles molecular dynamics calculations. This study provides a comprehensive understanding on how the structure is related to the physical and electronic properties. The origin of the "two peak" pattern in the XRS is found to be the result of increased packing of oxygen near the Si and is not a specific sign for sixfold coordination. The compression mechanism involving the presence of 5- and 6-fold coordinated silicon is confirmed. A slight increase in the silicon-oxygen coordination higher than six was found to accompany the increase in the acoustic wave velocity near 140 GPa

Infrared absorption of MgO at high pressures and temperatures: A molecular dynamic study

We calculate by molecular dynamics the optical functions of MgO in the far infrared region 100–1000 cm−1, for pressures up to 40 GPa and temperatures up to 4000 K. An ab initio parametrized many-body force field is used to generate the trajectories. Infrared spectra are obtained from the time correlation of the polarization, and from Kramers–Kronig relations. The calculated spectra agree well with experimental data at ambient pressure. We find that the infrared absorption of MgO at CO2 laser frequencies increases substantially with both pressure and temperature and we argue that this may explain the underestimation, with respect to theoretical calculations, of the high-pressure melting temperature of MgO determined in CO2 laser-heated diamond-anvil cell experiments

Nonlinear characteristic analysis of high-speed spatial parallel mechanism

In order to grasp the nonlinear characteristic of high-speed spatial parallel mechanism, the analysis of nonlinear characteristics for spatial parallel mechanism is investigated. The nonlinear elastic dynamic equation of 4-UPS-UPU high-speed spatial parallel mechanism is derived by kineto-elastodynamics theory, the dynamic equation is solved by numerical method, the nonlinear characteristic of the parallel mechanism is analyzed by phase diagram. Numerical results show that 4-UPS-UPU high-speed spatial parallel mechanism exhibits typical nonlinear characteristic during exercise, the factors, such as the motion trajectory of parallel mechanism, the material of driving limbs, the diameter of driving limbs and the mass of moving platform, are also have effect on nonlinear characteristics of parallel mechanism. Therefore the reasonable choice of the above factors can weaken the chaos motion. This researches provide important theoretical base of the chaos suppression for spatial parallel mechanism

Zonal Soil Type Determines Soil Microbial Responses to Maize Cropping and Fertilization.

Soil types heavily influence ecological dynamics. It remains controversial to what extent soil types shape microbial responses to land management changes, largely due to lack of in-depth comparison across various soil types. Here, we collected samples from three major zonal soil types spanning from cold temperate to subtropical climate zones. We examined bacterial and fungal community structures, as well as microbial functional genes. Different soil types had distinct microbial biomass levels and community compositions. Five years of maize cropping (growing corn or maize) changed the bacterial community composition of the Ultisol soil type and the fungal composition of the Mollisol soil type but had little effect on the microbial composition of the Inceptisol soil type. Meanwhile, 5 years of fertilization resulted in soil acidification. Microbial compositions of the Mollisol and Ultisol, but not the Inceptisol, were changed and correlated (P &lt; 0.05) with soil pH. These results demonstrated the critical role of soil type in determining microbial responses to land management changes. We also found that soil nitrification potentials correlated with the total abundance of nitrifiers and that soil heterotrophic respiration correlated with the total abundance of carbon degradation genes, suggesting that changes in microbial community structure had altered ecosystem processes. IMPORTANCE Microbial communities are essential drivers of soil functional processes such as nitrification and heterotrophic respiration. Although there is initial evidence revealing the importance of soil type in shaping microbial communities, there has been no in-depth, comprehensive survey to robustly establish it as a major determinant of microbial community composition, functional gene structure, or ecosystem functioning. We examined bacterial and fungal community structures using Illumina sequencing, microbial functional genes using GeoChip, microbial biomass using phospholipid fatty acid analysis, as well as functional processes of soil nitrification potential and CO2 efflux. We demonstrated the critical role of soil type in determining microbial responses to land use changes at the continental level. Our findings underscore the inherent difficulty in generalizing ecosystem responses across landscapes and suggest that assessments of community feedback must take soil types into consideration. Author Video: An author video summary of this article is available

Understanding the Vulnerability of Skeleton-based Human Activity Recognition via Black-box Attack

Human Activity Recognition (HAR) has been employed in a wide range of applications, e.g. self-driving cars, where safety and lives are at stake. Recently, the robustness of existing skeleton-based HAR methods has been questioned due to their vulnerability to adversarial attacks, which causes concerns considering the scale of the implication. However, the proposed attacks require the full-knowledge of the attacked classifier, which is overly restrictive. In this paper, we show such threats indeed exist, even when the attacker only has access to the input/output of the model. To this end, we propose the very first black-box adversarial attack approach in skeleton-based HAR called BASAR. BASAR explores the interplay between the classification boundary and the natural motion manifold. To our best knowledge, this is the first time data manifold is introduced in adversarial attacks on time series. Via BASAR, we find on-manifold adversarial samples are extremely deceitful and rather common in skeletal motions, in contrast to the common belief that adversarial samples only exist off-manifold. Through exhaustive evaluation, we show that BASAR can deliver successful attacks across classifiers, datasets, and attack modes. By attack, BASAR helps identify the potential causes of the model vulnerability and provides insights on possible improvements. Finally, to mitigate the newly identified threat, we propose a new adversarial training approach by leveraging the sophisticated distributions of on/off-manifold adversarial samples, called mixed manifold-based adversarial training (MMAT). MMAT can successfully help defend against adversarial attacks without compromising classification accuracy.Comment: arXiv admin note: substantial text overlap with arXiv:2103.0526