Monte Carlo simulation of electric conductivity for pure and doping fullerene (C60)

In this paper, we have used Monte Carlo (MC) method to simulate and study the temperature and doping effects on the electric conductivity of fullerene (C60). The results show that the band gap has reduced by the doping and the charge carrier transport is facilitated from valence band to conduction band by the temperature where is touched a 300 K. In this case, the conductivity reached a value of $4\times {10}^{-7}\text{S}{\text{cm}}^{-1}$. The electric conductivity of C60 can increase by the triphenylmethane dye crystal violet (CV) alkali metal to reach $4\times {10}^{-3}\text{S}{\text{cm}}^{-1}$ at 303 K. Our results of MC simulation have a good agreement with those extracted from literature [10], [33].     

Periodic Néel skyrmion transport

In this work, we have used the MuMax3 software to simulate devices consisting of a ferromagnetic thin film placed over a heavy metal thin film. The devices are two interconnected partial-disks where a Néel domain wall is formed in the disks junction. In our simulations we investigate devices with disk radius $r=50$ nm and different distance d between the disks centers (from $d=12$ nm to $d=2R=100$ nm). By applying strong sinusoidal external magnetic fields, we find a mechanism able to create, annihilate and even manipulate a skyrmion in each side of the device. This mechanism is discussed in terms of interactions between skyrmion and domain wall. The Néel domain wall formed in the center of the device interacts with the Néel skyrmion, leading to a process of transporting a skyrmion from one disk to the other periodically. Our results have relevance for potential applications in spintronics such as logical devices.     

Molecular dynamics of the intramolecular 1, 3-dipolar ene reaction of a nitrile oxide and an alkene: non-statistical behavior of a reaction involving a diradical intermediate*

ABSTRACT

Potential energy surfaces and molecular dynamics of the intramolecular 1, 3-dipolar cycloaddition and ene reaction of a nitrile oxide with an alkene were performed in the gas phase and in dichloromethane with density functional theory. One hundred trajectories were propagated in the gas phase and in dichloromethane, respectively. Twenty percent of the trajectories in the gas phase involve bicyclic intermediate and the mean time gap is 472fs. A dynamically stepwise reaction is observed. In dichloromethane, more reactive trajectories were obtained and the time gap is larger than that in the gas phase.     

The effective geometry Monte Carlo algorithm: Applications to molecular communication

In this work, we address the systematic biases and random errors stemming from finite step sizes encountered in diffusion simulations. We introduce the Effective Geometry Monte Carlo (EG-MC) simulation algorithm which modifies the geometry of the receiver. We motivate our approach in a 1D toy model and then apply our findings to a spherical absorbing receiver in a 3D unbounded environment. We show that with minimal computational cost the impulse response of this receiver can be precisely simulated using EG-MC. Afterwards, we demonstrate the accuracy of our simulations and give tight constraints on the single free parameter in EG-MC. Finally, we comment on the range of applicability of our results. While we present the EG-MC algorithm for the specific case of molecular diffusion, we believe that analogous methods with effective geometry manipulations can be utilized to approach a variety of problems in other branches of physics such as condensed matter physics and cosmological large scale structure simulations.     

The maximum multiplicity of the largest k-th eigenvalue in a matrix whose graph is acyclic or unicyclic

Given a graph $G$ we are interested in studying the symmetric matrices associated to $G$ with a fixed number of negative eigenvalues. For this class of matrices we focus on the maximum possible nullity. For trees this parameter has already been studied and plenty of applications are known. In this work we derive a formula for the maximum nullity and completely describe its behavior as a function of the number of negative eigenvalues. In addition, we also carefully describe the matrices associated with trees that attain this maximum nullity. The analysis is then extended to the more general class of unicyclic graphs. Further our work is applied to re-describing all possible partial inertias associated with trees, and is employed to study an instance of the inverse eigenvalue problem for certain trees.     

基于计算机视觉技术的茶叶品质随机森林感官评价方法研究

为弥补茶叶品质感官审评存在的缺陷，利用计算机视觉技术对茶叶品质进行快速无损评价研究。以碧螺春绿茶为对象，依据专家感官审评结果，将茶样分成4个等级；采用中值滤波及拉普拉斯算子对茶样图像进行预处理，并提取预处理后的茶样图像的颜色特征和纹理特征以表征茶叶图像的外形特征，利用随机森林算法对茶叶外形特征属性进行重要性排序；筛选出重要性较大的特征及随机森林算法中最优的决策树棵数建立感官评价模型，并与建立的支持向量机(SVM)模型性能相比较。结果表明：色调均值、色调标准差、绿体均值、平均灰度级、饱和度均值、红体均值、饱和度标准差、亮度均值、一致性等9个特征属性的重要性较大，且与感官审评特征描述结果相一致；当采用优选出的9个重要性较大的特征及决策数棵数为500时，建立的模型性能最优，模型总体判别率为95.75%，Kappa系数为0.933，OOB误差为5%，较SVM模型分别提高了3.5%，0.066，优选的9个重要性较大的图像特征与感官审评特征描述相一致。研究表明：利用随机森林方法筛选出对茶叶外形特征属性贡献最大的少数几个特征建立模型，模型性能就能达到很好的识别效果，模型得到简化，同时模型精度和稳定性都高于其他方法。     

Attaching tweezers like ionophore to a proton crane: theoretical design of new tautomeric sensors

ABSTRACT

The tautomeric optical sensors based on 4-(phenyldiazenyl)naphthalen-1-ol exist in their pure enol tautomeric form as free ligands, while the addition of metal ion fully shifts the equilibrium towards the keto tautomer allowing a red shift in the measured absorbance. This effect is achieved when a side ionophore group is connected to a tautomeric backbone by a spacer in a way that stabilizes the enol form via hydrogen boding. When the ionophore captures the metal ion the keto form is stabilized due to C─O tautomeric group participation in the complex. In the current study, we model theoretically the effect of symmetric tweezer like ionophores (RCOXCOR, where X, being CH or N, is the linker to the tautomeric backbone) on the tautomeric state and complexation ability of 4-(phenyldiazenyl)naphthalen-1-ol containing ligands. It was found that enol form stabilisation is achieved when R?=?NMe₂, independing on the linker. Both ligands are unsuitable for capturing alkali metal ions. The calculations predict that the complexation with alkali earth metal ions could lead to a full shift of the tautomeric equilibrium towards keto tautomer.