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A comparison of potential functions for molecular dynamic simulation of methane sorption in the silicalite 硅质岩甲烷吸附分子动力学模拟的势函数比较
IF 0.2 Pub Date : 2021-09-01 DOI: 10.18721/JPM.14306
S. Daria, V. Evgenii, N. Alexandr, N. Evgenii
In order to make the best choice, two types of a force field have been studied to access a possibility of application of one of them to simulation of adsorption and transport processes in the silicalite (synthetic zeolite)-methane system. To accomplish this, the molecular dynamic technique implemented in the LAMMPS package was used. Priority criteria of the choice were retention of the structure completeness during long simulation runs, the system’s stability, the possibility of simulation of a separate good-sized zeolite cluster without using periodic boundary conditions for multiplying zeolite’s lattice in space. For the force-field, which met these requirements, some structural, thermodynamic and transport characteristics of the system were calculated. Radial and angular distribution functions for different atom pairs and triplets were obtained for both the pure zeolite and the silicalite-methane system. A good agreement of all obtained characteristics with literature data of numerical and natural experiments was achieved.
为了做出最佳选择,研究了两种类型的力场,探讨了其中一种力场用于模拟硅沸石(合成沸石)-甲烷体系中吸附和输运过程的可能性。为了实现这一目标,使用了LAMMPS包中实现的分子动力学技术。选择的优先标准是在长时间模拟运行中保持结构的完整性,系统的稳定性,在不使用周期性边界条件的情况下模拟单独的大尺寸沸石簇的可能性,以在空间中增加沸石晶格。对于满足这些要求的力场,计算了系统的一些结构、热力学和输运特性。得到了纯沸石和硅石-甲烷体系中不同原子对和原子三重态的径向和角向分布函数。所得特性与文献数值和自然实验数据吻合较好。
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引用次数: 0
CONTRIBUTION OF INTERNAL IONIZATION PROCESSES IN SEMICONDUCTORS TO RADIATIVE LOSSES OF RELATIVISTIC ELECTRONS 半导体内部电离过程对相对论电子辐射损失的贡献
IF 0.2 Pub Date : 2020-09-01 DOI: 10.18721/JPM.13301
A. E. Vasiliev, V. Kozlovski, S. N. Kolgatin
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引用次数: 0
A study of thermal regime in the high-power LED arrays 大功率LED阵列的热态研究
IF 0.2 Pub Date : 2018-01-01 DOI: 10.18721/JPM.11304
A. Aladov, I. Belov, V. P. Valyukhov, A. L. Zakgeim, A. Chernyakov
Thermal resistance and temperature distribution for high-power AlGaInN LED chip-on-board arrays were measured by different methods and tools. The p-n junction temperature was determined through mea ...
采用不同的方法和工具测量了高功率AlGaInN LED片上阵列的热阻和温度分布。p-n结温通过mea测定。
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引用次数: 1
On the solutions of field equations due to rotating bodies in General Relativity 广义相对论中旋转体场方程的解
IF 0.2 Pub Date : 2017-12-01 DOI: 10.1016/j.spjpm.2017.10.009
Vikas Kumar , Lakhveer Kaur

A metric, describing the field due to bodies in stationary rotation about their axes and compatible with a stationary electromagnetic field, has been studied in present paper. Using Lie symmetry reduction approach we have herein examined, under continuous groups of transformations, the invariance of field equations due to rotation in General Relativity, that are expressed in terms of coupled system of partial differential equations. We have exploited the symmetries of these equations to derive some ansa¨tz leading to the reduction of variables, where the analytic solutions are easier to obtain by considering the optimal system of conjugacy inequivalent subgroups. Furthermore, some solutions are considered by using numerical methods due to complexity of reduced ordinary differential equations.

本文研究了一种描述物体绕其轴作静止旋转所引起的场并与静止电磁场相容的度规。本文利用李对称约简方法,研究了在连续变换群下,用偏微分方程耦合系统表示的广义相对论中由于旋转引起的场方程的不变性。我们利用这些方程的对称性,推导出了一些导致变量约简的定理,其中通过考虑共轭不等价子群的最优系统,解析解更容易得到。此外,由于简化常微分方程的复杂性,有些解需要用数值方法来考虑。
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引用次数: 1
Experimental analysis and optimization of synthesized magnetic nanoparticles coated with PMAMPC-MNPs for bioengineering application PMAMPC-MNPs包覆磁性纳米粒子的实验分析与优化
IF 0.2 Pub Date : 2017-12-01 DOI: 10.1016/j.spjpm.2017.10.003
Adeyinka O.M. Adeoye, Joseph F. Kayode, Bankole I. Oladapo, Samuel O. Afolabi

Biomedical and biotechnological engineering applications of magnetic nanoparticles (MNPs) for sensors are found to be of great importance. MNPs have attracted a growing interest in the design and development of sensors and biosensors for other several fields of applications. This research dealt with a novel optimization of MNPs of precipitation method of Fe3+ in basic solution. Also, for a surface coat with a random poly [(methacrylic acid)-ran-(2-methacryloyloxyethyl phosphorylcholine)] (PMAMPC-MNPs) by the means of chelating carboxylic group in its structure. We proposed MNPs to be incorporated into the transducer materials used for (bio)sensor and be dispersed in the sample. These caused an attraction by an external magnetic field onto the active detection surface of the (bio)sensor. RPM AMD PC and iron atoms were used to find the optimum conditions needed to coat the surfaces of the sensor such as particle concentrations. Particle technique FT-IR and TEM techniques showed that the synthesized PMAMPC-MNPs were spherical in shape in the range of 10–60 nm coated with a polymer capable of enhancing dispersion and good stability. In addition, particles coated with polymers of this property remain stable as the catalysts in reactions allowed the colour changes. This would be able to enhance sensitivity and stability of sensors and biosensors. This can be applied to the PMAMPC-MNPs for biosensors measurement application.

磁性纳米颗粒(MNPs)在生物医学和生物技术工程中的应用具有重要意义。MNPs在传感器和生物传感器的设计和开发方面吸引了越来越多的兴趣,用于其他几个应用领域。本文研究了一种新的Fe3+在碱性溶液中沉淀方法的MNPs优化方法。此外,对于具有随机聚[(甲基丙烯酸)-ran-(2-甲基丙烯酰氧乙基磷酸胆碱)](PMAMPC-MNPs)的表面涂层,通过在其结构中螯合羧基。我们建议将MNPs整合到用于(生物)传感器的传感器材料中,并分散在样品中。这些由外部磁场吸引到(生物)传感器的主动检测表面。使用RPM、AMD、PC和铁原子来寻找涂覆传感器表面所需的最佳条件,如颗粒浓度。颗粒技术FT-IR和TEM技术表明,所合成的PMAMPC-MNPs在10-60 nm范围内呈球形,包被聚合物,分散性强,稳定性好。此外,涂有这种性质的聚合物的颗粒保持稳定,因为反应中的催化剂允许颜色变化。这将能够提高传感器和生物传感器的灵敏度和稳定性。这可以应用于生物传感器测量应用的PMAMPC-MNPs。
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引用次数: 29
Impact of nanoparticle volume fraction on squeezed MHD water based Cu, Al2O3 and SWCNTs flow over a porous sensor surface 纳米颗粒体积分数对MHD水基Cu、Al2O3和SWCNTs在多孔传感器表面流动的影响
IF 0.2 Pub Date : 2017-12-01 DOI: 10.1016/j.spjpm.2017.10.005
R. Kandasamy, Natasha Amira Binti Mohd Zailani, Fatin Nurfatiha Binti Jaafar

The squeezed MHD flow of water based metallic nanoparticles over a porous sensor surface in the presence of heat source has been investigated. The physical significance of the problem is water based on the geometry and the interaction of copper (Cu), aluminum oxide (Al2O3) and SWCNTs. The governing partial differential equations of momentum and energy are converted into ODEs for assured groups of the controlling parameters. The numerical and analytical results of the ODEs are determined utilizing fourth or fifth order Fehlberg method with shooting technique and OHAM and it is analyzed that there is no import difference between them. It is investigated that in squeezing flow phenomena, the effect of nanoparticle volume fraction on SWCNTs–water in the presence of magnetic field with thermal radiation energy plays a dominant role on heat transfer as compared to the other mixtures in the flow regime.

研究了热源存在下水基金属纳米颗粒在多孔传感器表面的压缩MHD流动。该问题的物理意义是基于铜(Cu)、氧化铝(Al2O3)和SWCNTs的几何和相互作用。将动量和能量的控制偏微分方程转化为确定控制参数群的微分方程。利用四阶或五阶Fehlberg法结合射击技术和OHAM法确定了两种方法的数值和解析结果,并分析了两者之间没有显著差异。研究了在压缩流动现象中,纳米颗粒体积分数对swcnts -水在具有热辐射能量的磁场存在下的传热的影响,与流动状态下的其他混合物相比,对传热的影响起主导作用。
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引用次数: 6
Subpicosecond dynamics of the molecular polyalanine dipole moment 分子聚丙氨酸偶极矩的亚皮秒动力学
IF 0.2 Pub Date : 2017-12-01 DOI: 10.1016/j.spjpm.2017.10.007
Tatiana I. Zezina, Oleg Yu. Tsybin

Instantaneous dipole moments of polyalanine peptides in vacuum and in the aqueous medium have been calculated on the picosecond time scale in order to evaluate the external influence of temperature, of the electrostatic field's amplitude and direction. Computer simulation was performed using the molecular dynamics method. The dynamic scenarios induced by the external electrostatic field above 100 MV/m were obtained for polyalanine molecules of different lengths (from 2 to 24 groups) placed in vacuum and in aqueous medium, the time step of 1 fs and the simulation time up to 100 ns being taken. The simulated scenarios can be used for a further analysis and a generalized description of structural properties and conformational dynamics of molecules. The mastered software packages are appropriate for computing the representational scenarios of biomolecular behavior under various conditions.

在皮秒时间尺度上计算了聚丙氨酸肽在真空和水介质中的瞬时偶极矩,以评价温度对静电场振幅和方向的外部影响。采用分子动力学方法进行了计算机模拟。得到了不同长度的聚丙氨酸分子(2 ~ 24基团)分别置于真空和水介质中,时间步长为1 fs,模拟时间为100 ns的100 MV/m以上的外部静电场诱导的动态场景。模拟的场景可以用于进一步的分析和分子结构性质和构象动力学的广义描述。掌握的软件包适用于计算各种条件下生物分子行为的代表性场景。
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引用次数: 1
Chemical reaction and thermal radiation effects on boundary layer flow of nanofluid over a wedge with viscous and Ohmic dissipation 具有粘性和欧姆耗散的楔形板上纳米流体边界层流动的化学反应和热辐射效应
IF 0.2 Pub Date : 2017-12-01 DOI: 10.1016/j.spjpm.2017.10.008
Alok Kumar Pandey , Manoj Kumar

In this article the influence of thermal radiation on magnetohydrodynamic (MHD) flow of Cu-water nanofluid past a wedge in the occurrence of viscous-Ohmic dissipation and chemical reaction has been analyzed. The non-linearity numerical approach called RKF of the 4–5th order have been used with a shooting technique to find the results of velocity, temperature and concentration field for several points of employing parameters. The skin friction coefficient, Nusselt number and Sherwood number are examined in detail and the results are illustrated by figures and tables. The outcomes declared that the concentration boundary layer width diminishes with an increase in the values of the chemical reaction parameter and velocity profiles increase with increase in the magnetic field parameter.

本文分析了热辐射对cu -水纳米流体在黏性-欧姆耗散和化学反应发生时通过楔体的磁流体动力学流动的影响。采用4 - 5阶非线性RKF数值方法,结合射击技术求出了若干参数点的速度场、温度场和浓度场的结果。对表面摩擦系数、努塞尔数和舍伍德数进行了详细的计算,并用图表说明了计算结果。结果表明,浓度边界层宽度随化学反应参数的增大而减小,速度分布随磁场参数的增大而增大。
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引用次数: 30
N = 28 isotones: Shape coexistence towards proton-deficient side N = 28同色:向缺质子侧的形状共存
IF 0.2 Pub Date : 2017-12-01 DOI: 10.1016/j.spjpm.2017.10.002
G. Saxena , M. Kaushik

We have employed RMF+BCS (relativistic mean-field and Bardeen-Cooper-Schrieffer) approach to study the phenomenon of shape coexistence in N = 28 isotones towards the proton-deficient side. Our present investigations include single particle energies, deformations, binding energies as well as excitation energies. It is found that towards the proton-deficient side, N = 28 shell closure disappears due to reduced gap between neutron 1f7/2 and 1f5/2 and the nuclei 40Mg, 42Si, and 44S are found to possess shape coexistence giving further support to weakening of the shell gap. These results are found in excellent match with other theoretical and experimental studies and are fortified with a variety of calculations and parameters.

我们采用RMF+BCS(相对论平均场和bardeen - coopero - schrieffer)方法研究了N = 28同色子在缺质子侧的形状共存现象。我们目前的研究包括单粒子能量、变形、结合能和激发能。在缺质子侧,由于中子1f7/2和1f5/2之间的间隙减小,N = 28的壳层闭合消失,40Mg、42Si和44S原子核具有形状共存,进一步支持了壳层间隙减弱的理论。这些结果与其他理论和实验研究结果非常吻合,并通过各种计算和参数得到了加强。
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引用次数: 1
Greenish blue luminescence in NaCd(1−x) SO4F: XEu2+ halosulphate phosphor for solid state lightening devices 固态照明器件用NaCd(1−x) SO4F: XEu2+卤代硫酸盐荧光粉的蓝绿色发光
IF 0.2 Pub Date : 2017-12-01 DOI: 10.1016/j.spjpm.2017.10.004
S.T. Taide , N.B. Ingle , S.K. Omanwar

A series of new greenish blue emitting halosulphate phosphors NaCd(1x)SO4F: xEu2+ (x = 1,3,5,7 mol%) was synthesized by re-crystallization method and its phase formation was confirmed by using the x-ray powder diffraction (XRD) technique. Fourier transform infrared spectroscopy (FTIR) characterizations and SEM analysis have also been investigated to explore the existence of various stretching bands and study of particle morphology. The photoluminescence (PL) results showed that the phosphor was excited by ultraviolet (UV) light at the wavelength of 200–400 nm, and it exhibited bright greenish blue emission under 280 nm UV light. The emission spectrum showed that a single broad band centered at 500 nm, corresponding to the 4f65d14f7 transition of Eu2+. The Eu2+ concentration dependent PL in NaCdSO4F:Eu2+ indicated that there was dipole–dipole interaction of Eu2+ ions. The critical transfer distance was around 15.51 Å. The NaCdSO4F:Eu2+ halosulphate phosphor under 280 nm excitation is very suitable for UV applications in solid state lightening devices.

采用再结晶法合成了一系列新的发绿蓝色卤代硫酸盐荧光粉NaCd(1−x)SO4F: xEu2+ (x = 1,3,5,7 mol%),并用x射线粉末衍射(XRD)技术对其相形成进行了表征。傅里叶变换红外光谱(FTIR)表征和扫描电镜分析也进行了研究,以探索各种拉伸带的存在和颗粒形态的研究。光致发光(PL)结果表明,该荧光粉在波长为200 ~ 400 nm的紫外光下被激发,在波长为280 nm的紫外光下发射出明亮的绿蓝色。发射光谱显示出以500 nm为中心的单一宽带,对应于Eu2+的4f65d1→4f7跃迁。nadso4f:Eu2+中Eu2+浓度相关的PL表明Eu2+离子存在偶极-偶极相互作用。临界传递距离约为15.51 Å。在280 nm激发下的NaCdSO4F:Eu2+卤代硫酸盐荧光粉非常适合在固态照明器件中的紫外应用。
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引用次数: 1
期刊
St Petersburg Polytechnic University Journal-Physics and Mathematics
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