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DFT Simulation of Geometry and Electronic Structure of Fullerenol - Cisplatin Conjugate as Agent of Cancer Therapy 抗癌药物富勒烯醇-顺铂偶联物的几何和电子结构的DFT模拟
IF 0.4 Q4 Mathematics Pub Date : 2022-03-31 DOI: 10.33581/1561-4085-2022-25-1-99-103
A. Pushkarchuk, T. V. Bezyazychnaya, V. Potkin, E. Dikusar, A. Soldatov, S. Kilin, A. Nizovtsev, S. Kutsen, V. Pushkarchuk, Dominik Ludewig Michels, D. Lyakhov, V. Kulchitsky
Fully optimized structures of the fullerenol (Fl=C60(OH)24) - cisplatin conjugate (Fl + Cis) were obtained using the DFT simulation. The DFT/B3LYP/SV/Lanl2DZ level of theory has been used. From the results of calculation of the structural parameters, it can be concluded, that the interaction of Fl with Cis in vacuum leads to the increase of the Pt-N bond length compared to the result for Cis and decrease of the Pt-Cl bond length. The solvation effect for the Fl + Cis complex leads to the decrease of the Pt-N bond length compared to the result for vacuum and increase of the Pt-Cl bond length compared to the result for vacuum and increase of the Pt-Cl bond length compared to the result for vacuum. From the results of the calculation of structural parameters for the Fl with Cis conjugate, it can be concluded that the Pt-N bond in the aqueous solution is enhanced while the Pt-Cl bond is weakened, which can affect the biological activity of the Cis in this complex. The influence of the localization of HOMO and LUMO orbitals on the biological activity of the conjugate under consideration was analyzed. The paper presents the results of DFT simulation of the atomic and electronic structure of water-soluble cisplatin conjugate derivatives and nanocarbon structures, such as fullerenol Fl, as well as the results of studying the possible mechanisms of their biological activity.
使用DFT模拟获得了富勒烯醇(Fl=C60(OH)24)-顺铂缀合物(Fl+Cis)的完全优化的结构。使用了DFT/B3LYP/SV/Lanl2DZ理论水平。从结构参数的计算结果可以得出结论,与Cis的结果相比,Fl与Cis在真空中的相互作用导致Pt-N键长增加,而Pt-Cl键长减小。Fl+Cis络合物的溶剂化效应导致Pt-N键长与真空结果相比减小,Pt-Cl键长与抽真空结果相比增大。从Fl与Cis偶联物的结构参数计算结果可以得出结论,水溶液中的Pt-N键增强,而Pt-Cl键减弱,这会影响Cis在该复合物中的生物活性。分析了HOMO和LUMO轨道的局域化对所考虑的共轭物的生物活性的影响。本文介绍了水溶性顺铂偶联衍生物和富勒烯醇-Fl等纳米碳结构的原子和电子结构的DFT模拟结果,以及研究其生物活性可能机制的结果。
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引用次数: 0
Patterned Photoalignment-Based One- and Two-Dimensional Liquid Crystal Forked Gratings 基于图样光对准的一、二维液晶叉形光栅
IF 0.4 Q4 Mathematics Pub Date : 2022-03-31 DOI: 10.33581/1561-4085-2022-25-1-73-81
O. S. Kabanova, I. Rushnova, D. Gorbach, E. Melnikova, A. Tolstik
Based on the technology of patterned photoalignment of polymerizable nematic liquid crystal, one- and two-dimensional fork-dislocation gratings which enable formation of singular light beams (optical vortices) have been fabricated and examined. The proposed approach to the formation of a two-dimensional optical structure presents itself a combination of two one-dimensional gratings with mutually orthogonal orientations of the grooves. Phase structures of the formed singular beams as well as their spatial and polarization characteristics have been studied experimentally. The obtained results offer new potentialities in design of optical devices and systems for transformation of phase and polarization structures of light beams.
基于可聚合向列型液晶的图案化光取向技术,制备并测试了能够形成奇异光束(光学涡旋)的一维和二维叉型位错光栅。所提出的形成二维光学结构的方法本身就是两个具有相互正交的凹槽方向的一维光栅的组合。实验研究了所形成的奇异光束的相位结构及其空间和偏振特性。所获得的结果为设计用于光束相位和偏振结构转换的光学器件和系统提供了新的潜力。
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引用次数: 0
Numerical simulation of Thermomechanical Effects in Absorbing Liquids upon Excitation by Pulsed Laser Radiation 脉冲激光激发液体吸收过程中热机械效应的数值模拟
IF 0.4 Q4 Mathematics Pub Date : 2022-03-31 DOI: 10.33581/1561-4085-2022-25-1-51-57
O. Romanov, V. Plavskiĭ, O. Baum
Using the method of numerically solving the equations of motion of continuous media in the Lagrange form, simulations of the processes of excitation of pulsed acoustic beams during heating of absorbing liquids under an action of pulsed laser radiation has been carried out. The calculation of three-dimensional fields of temperature, pressure, density and velocity under the action of laser pulses with Gaussian spatial profile has been performed.
采用拉格朗日形式数值求解连续介质运动方程的方法,模拟了在脉冲激光辐射作用下吸收液体加热过程中脉冲声束的激发过程。对高斯空间分布的激光脉冲作用下的温度、压力、密度和速度的三维场进行了计算。
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引用次数: 0
Topologically Tuned Obliquity of Klein-Tunnelling Charged Currents Through Graphene Electrostatically-Confined p - n Junctions 通过石墨烯静电约束p - n结的克莱因隧穿带电电流的拓扑调谐倾角
IF 0.4 Q4 Mathematics Pub Date : 2022-03-31 DOI: 10.33581/1561-4085-2022-25-1-21-40
H. Grushevskaya, G. Krylov
Problem of control over Klein-tunnelling states from electrostatically-confined graphene p - n junctions has been discussed. The lack of quasi-bound states, being the states with a finite life time, in a pseudo-Dirac-fermion model for the graphene quantum dot (GQD) is theoretically predicted as inapplicability of the so-called "resonance condition" leading to an inconsistent linear system corresponding to matching conditions. Within a pseudo-Dirac-Weyl fermion model GQD, the graphene charge carriers are topologically nontrivial and can be confined by a staircase-type potential due to competition between Zak curvature and centrifugal-force actions. The predicted topological effects elucidate experimentally observed resonances created by electron beam and laser pulse in crystalline arrays of single-walled carbon nanotubes as the Klein-tunnelling resonant states in the p - n graphene junctions. We present a robust approach to fabricate stable graphene p - n junctions by fine-tuning the topological effects.
讨论了静电约束石墨烯p-n结对克莱因隧穿态的控制问题。石墨烯量子点(GQD)的伪狄拉克费米子模型中缺乏准束缚态,即寿命有限的状态,理论上被预测为所谓“共振条件”的不适用性,导致对应于匹配条件的不一致线性系统。在伪Dirac-Weyl费米子模型GQD中,石墨烯电荷载流子在拓扑上是非平凡的,并且由于Zak曲率和离心力作用之间的竞争,可以被阶梯型电势限制。预测的拓扑效应阐明了实验观察到的电子束和激光脉冲在单壁碳纳米管晶体阵列中产生的共振,即p-n石墨烯结中的克莱因隧穿共振态。我们提出了一种通过微调拓扑效应来制造稳定的石墨烯p-n结的稳健方法。
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引用次数: 2
Linear Skorokhod SDE: Evaluation of Expectations of Functionals 线性Skorokhod SDE:函数期望值的评估
IF 0.4 Q4 Mathematics Pub Date : 2022-03-31 DOI: 10.33581/1561-4085-2022-25-1-82-91
A. Egorov, A. Zherelo
This paper considers a linear stochastic differential equation (SDE) containing the Skorokhod integral. A formula for the approximate calculation of functionals of solutions of this equation is constructed, which is approximately exact for polynomials of the third order.
本文考虑一个含有Skorokhod积分的线性随机微分方程。构造了该方程解的泛函的近似计算公式,该公式对于三阶多项式是近似精确的。
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引用次数: 1
DFT Simulation of Cortisone-Fullerenol Agents in the Therapy of Oncological Diseases 皮质醇-富勒烯醇药物治疗肿瘤疾病的DFT模拟
IF 0.4 Q4 Mathematics Pub Date : 2022-03-31 DOI: 10.33581/1561-4085-2022-25-1-92-98
E. Dikusar, A. Pushkarchuk, T. V. Bezyazychnaya, E. A. Akishina, V. Potkin, A. Soldatov, S. Kutsen, S. Stepin, A. Nizovtsev, S. Kilin, L. F. Babichev
In order to therapeutically destroy oncological neoplasms chemotherapy or radiotherapy is usually applied, and in isotope medicine short-lived radionuclides are injected into the tumor (59Fe, 90Y, 95Zr, 99mTc, 106Ru, 114mIn, 147;148;155Eu, 170Tm, 188Re, 210Po, 222Rn, 230U, 237Pu, 240;241Cm, 253Es). Binary (or neutron-capture) is a technology developed for a selective effect on malignant neoplasms and using drugs tropic to tumors containing nonradioactive nuclides (10B, 113Cd, 157Gd etc.). Triadic is the sequential introduction into the body of a combination of two or more separately inactive and harmless components, tropic to tumor tissues and capable of selectively accumulating in them or entering into chemical interaction with each other and destroying tumor neoplasms under the influence of certain sensitizing external influences. The aim of this work is quantum-chemical simulation of the electronic structure and analysis of the thermodynamic stability of new cortisone-fullerenol agents for the treatment of tumor neoplasms. The need for preliminary studies of modeling such objects is due to the very high labor intensity, cost and complexity of their practical production.
为了治疗性地破坏肿瘤学肿瘤,通常应用化疗或放疗,并且在同位素医学中,将短命放射性核素注射到肿瘤中(59Fe,90Y,95Zr,99mTc,106Ru,114mIn,147;148;155Eu,170Tm,188Re,210Po,222Rn,230U,237Pu,240;241Cm,253Es)。二元(或中子捕获)是一种为对恶性肿瘤产生选择性作用而开发的技术,使用与含有非放射性核素(10B、113Cd、157Gd等)的肿瘤相似的药物。三元是将两种或多种单独的非活性和无害成分的组合依次引入体内,与肿瘤组织呈亲性,并且能够在其中选择性地积累或相互进入化学相互作用,并在某些致敏的外部影响的影响下破坏肿瘤。这项工作的目的是对用于治疗肿瘤的新型可的松-富勒烯醇制剂的电子结构进行量子化学模拟,并分析其热力学稳定性。需要对这些物体建模进行初步研究是因为它们的实际生产具有非常高的劳动强度、成本和复杂性。
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引用次数: 0
Modeling the Jump-like Diffusion Motion of a Brownian Motor by a Game- Theory Approach: Deterministic and Stochastic Models 用博弈论方法模拟布朗电机的跳跃扩散运动:确定性和随机模型
IF 0.4 Q4 Mathematics Pub Date : 2022-03-31 DOI: 10.33581/1561-4085-2022-25-1-41-50
A. D. Terets, T. Korochkova, V. A. Mashira, V. M. Rozenbaum, I. V. Shapochkina, L. Trakhtenberg
Methods of paradoxical games are used to construct a stochastic hopping model of Brownian ratchets which extends the well-known analogous deterministic model. The dependencies of the average displacements of a Brownian particle in a stochastic ratchet system on a discrete time parameter are calculated, as well as the dependencies of the average ratchet velocity on the average lifetimes of the states of the governing dichotomous process. The results obtained are compared with both the results of modeling a similar deterministic model and the results of a known analytic description. While for the hopping analogue of the deterministic on-off ratchet, the time dependence of the displacement contains periodically repeated hopping changes when the potential is switched on and plateau of the diffusion stage of the motion when it is switched off, the stochastic dependencies, that are of an averaged character, are monotonous and do not contain jumps. It is shown that, with other things being equal, the difference in the results for the hopping ratchet model driven by the stochastic and deterministic dichotomous process of switching the potential profiles (game selection) is more pronounced at short lifetimes of the dichotomous states and vanishes with their increase.
利用矛盾对策的方法构造了布朗棘轮的随机跳跃模型,扩展了著名的相似确定性模型。计算了随机棘轮系统中布朗粒子的平均位移对离散时间参数的依赖关系,以及平均棘轮速度对支配二分过程状态的平均寿命的依赖关系。将获得的结果与相似确定性模型的建模结果和已知分析描述的结果进行比较。对于确定性开关棘轮的跳跃模拟,位移的时间依赖性在电位接通时包含周期性重复的跳跃变化,在电位断开时包含运动扩散阶段的平台,而具有平均特征的随机依赖性是单调的,不包含跳跃。研究表明,在其他条件相同的情况下,由随机和确定性的二分法过程(博弈选择)驱动的跳跃棘轮模型的结果差异在二分法状态的短寿命下更为明显,并随着它们的增加而消失。
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引用次数: 0
Quasi-Normal Form for a Ring Model of Pump-Coupled Lasers 泵耦合激光器环模型的拟正规形式
IF 0.4 Q4 Mathematics Pub Date : 2022-03-31 DOI: 10.33581/1561-4085-2022-25-1-58-66
E. Grigorieva, S. Kaschenko
We study the dynamics of the closed chain of a large number of coupled lasers. The coupling between elements is supposed to be unidirectional. The distributed integro-differential model is proposed which takes into account the delay due to the optoelectronic conversion of signals. The bifurcation value of the coupling coefficient is obtained, at which the stationary state of elements in the chain becomes unstable. It is shown that the critical case has infinite dimension if the number of elements in the chain tends to infinity. A two-dimensional complex Ginzburg-Landau equation with convection is obtained as a quasi-normal form. We get the homogeneous periodic solutions of the quasi-normal which correspond to inhomogeneous traveling waves in a distributed model. Such solutions can be interpreted as phase-synchronized regimes in the chain of coupled lasers.
我们研究了大量耦合激光器的闭合链的动力学。元件之间的耦合应该是单向的。提出了考虑信号光电转换延迟的分布式积分微分模型。得到了耦合系数的分叉值,在该分叉值处,链中元素的稳态变得不稳定。结果表明,如果链中元素的数量趋于无穷大,则临界情况具有无穷大的维数。得到了一个二维含对流的复Ginzburg-Landau方程的拟正态形式,得到了拟正态的齐次周期解,它对应于分布模型中的非均匀行波。这样的解决方案可以被解释为耦合激光器链中的相位同步状态。
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引用次数: 0
Relationship Between the Rate of Photochemical Metal-Assisted Etching of GaN Layers and Multifractal Parameters of Their Surface Structure 金属光化学辅助刻蚀GaN层速率与表面结构多重分形参数的关系
IF 0.4 Q4 Mathematics Pub Date : 2022-03-31 DOI: 10.33581/1561-4085-2022-25-1-13-20
D. Mokhov, T. N. Berezovskaya, A. Mizerov, K. Shubina, A. A. Kolmakova, A. Kolmakov, M. Kheifetz
The results of a study of liquid photochemical metal-assisted etching of a series of samples of n-type Ga-polar GaN layers grown by molecular-beam epitaxy with nitrogen plasma activation are presented. Under the chosen conditions of the etching process, it is shown that the etching rate depends mainly on the structural properties of the GaN layers, which manifest themselves in the surface morphology, which can be quantitatively characterized by the multifractal parameters Δq (the degree of ordering and symmetry breaking of the structure under study) and Dq (the Rényi dimension, which depends on the thermodynamic formation conditions). A correlation between the values of the multifractal parameters Δq and Dq of the surface structure and the etching rate of Ga-polar GaN layers is established.
介绍了用分子束外延氮等离子体活化生长的一系列n型Ga极性GaN层样品的液态光化学金属辅助蚀刻研究结果。在所选择的蚀刻工艺条件下,蚀刻速率主要取决于GaN层的结构性质,其表现在表面形态中,其可以通过多重分形参数Δq(所研究结构的有序度和对称性破坏程度)和Dq(取决于热力学形成条件的Rényi维数)来定量表征。建立了Ga极性GaN层的表面结构的多重分形参数Δq和Dq的值与蚀刻速率之间的相关性。
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引用次数: 0
Magnetic Effect on the Rotation Frequency of a Neutron Star: An Intrinsically Nonlinear Effect 中子星自转频率的磁效应:一种本质非线性效应
IF 0.4 Q4 Mathematics Pub Date : 2022-03-31 DOI: 10.33581/1561-4085-2022-25-1-67-72
M. Faehnle, G. Wunner
A neutron star contains regions with particles which exhibit magnetic moments, which, in turn, generate respective magnetizations. By magnetoelastic interactions between the magnetization and the matter there arises a magnetostriction. The magnetostriction changes the mass density of the neutron star and hence its inertia tensor, and as a result it changes the rotation frequency of the star. It is shown that the effect depends in a distinctly nonlinear way on the magnetization of the neutron star. We also sketch how the calculation of the magnetostriction in the different inner regions of the neutron star has to proceed, and which parameter inputs are needed.
中子星包含有粒子的区域,这些粒子表现出磁矩,而磁矩反过来又产生各自的磁化。通过磁化与物质之间的磁弹性相互作用,产生磁致伸缩。磁致伸缩改变了中子星的质量密度,从而改变了它的惯性张量,结果它改变了恒星的旋转频率。结果表明,该效应以一种明显的非线性方式取决于中子星的磁化强度。我们还概述了如何计算中子星内部不同区域的磁致伸缩,以及需要哪些参数输入。
{"title":"Magnetic Effect on the Rotation Frequency of a Neutron Star: An Intrinsically Nonlinear Effect","authors":"M. Faehnle, G. Wunner","doi":"10.33581/1561-4085-2022-25-1-67-72","DOIUrl":"https://doi.org/10.33581/1561-4085-2022-25-1-67-72","url":null,"abstract":"A neutron star contains regions with particles which exhibit magnetic moments, which, in turn, generate respective magnetizations. By magnetoelastic interactions between the magnetization and the matter there arises a magnetostriction. The magnetostriction changes the mass density of the neutron star and hence its inertia tensor, and as a result it changes the rotation frequency of the star. It is shown that the effect depends in a distinctly nonlinear way on the magnetization of the neutron star. We also sketch how the calculation of the magnetostriction in the different inner regions of the neutron star has to proceed, and which parameter inputs are needed.","PeriodicalId":43601,"journal":{"name":"Nonlinear Phenomena in Complex Systems","volume":null,"pages":null},"PeriodicalIF":0.4,"publicationDate":"2022-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43630701","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
期刊
Nonlinear Phenomena in Complex Systems
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