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Potential energy surface and quantum dynamics calculation of SH2-(2A′) based on ab initio scaled external correlation correction 基于 ab initio 比例外部相关性校正的 SH2-(2A′)势能面和量子动力学计算
IF 1.2 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-12-15 DOI: 10.1139/cjp-2023-0176
Hongyu Ma, Ning Gu
An accurate inter-atomic potential energy surface for ground state of SH2-is reported at the multi-reference configuration interaction level of theory using aug-cc-pVQZ basis set. The calculated ab initio energy points are utilized, after semiempirically correcting the dynamical correlation by the many-body expansion-scaled external correlation method. In order to verify the accuracy of the potential energy surface, molecular reaction dynamics including the relationship between reaction probability and collision energy, thermal rate constant and integral scattering cross section are calculated by using the quantum time-dependent wave packet method. The final results show that our potential energy surface is accurate and the molecular reaction dynamics results are satisfactory, and the accurate potential energy surface and its dynamics results can also lay a foundation for the future experimental research of SH- containing molecules.
利用 aug-cc-pVQZ 基集,在多参考构型相互作用理论水平上报告了 SH2- 基态的精确原子间势能面。利用多体膨胀缩放外部相关方法对动力学相关性进行半经验校正后,利用计算出的 ab initio 能量点。为了验证势能面的准确性,使用量子时变波包法计算了分子反应动力学,包括反应概率与碰撞能量、热速率常数和积分散射截面之间的关系。最终结果表明,我们的势能面是准确的,分子反应动力学结果也是令人满意的,准确的势能面及其动力学结果也可以为今后含 SH 分子的实验研究奠定基础。
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引用次数: 0
Vortices in multilayer stacks of Bose–Einstein condensates with tilted dipoles 具有倾斜偶极子的多层玻色-爱因斯坦凝聚物堆栈中的漩涡
IF 1.2 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-12-12 DOI: 10.1139/cjp-2023-0095
Qiang Zhao
In this paper, we consider the formation of vortices in multilayer stacks of Bose–Einstein condensates with tilted dipoles by numerical simulations of the Gross–Pitaevskii equation. Different dependencies of critical rotation frequency (CRF) and optical lattice height, vortex number, and rotation frequency are studied, depending on the direction of the dipole axis and dipole strength. Our results show that the CRF in z = 0 is minimum. When the optical lattice height is gradually increased, the CRF decreases gradually. Reducing of dipole strength in anisotropic dipole–dipole interaction (DDI) favours the formation of vortices, and such decline in isotropic DDI hinders the creation of vortices. The reason for this difference is that the repulsive interaction is favorable and the attractive interaction is disadvantageous for the vortex formation. In addition, we study the first-order correlation function and focus on variation of coherence. For small rotation frequency, the break of coherence occurs earlier in the case of purely repulsive interaction. With an increase in rotation frequency, the coherence concurrently disappears in layer z = 2. Moreover, we also investigate the quenched dynamics, showing that the increase of angular momentum is induced by changing the direction of dipoles and in this process the vortex number remains unchanged.
在本文中,我们通过对格罗斯-皮塔耶夫斯基方程的数值模拟,考虑了具有倾斜偶极子的玻色-爱因斯坦凝聚体多层堆栈中涡旋的形成。研究了临界旋转频率(CRF)与光晶格高度、涡旋数和旋转频率的不同依赖关系,这取决于偶极子轴的方向和偶极子强度。结果表明,z = 0 时的临界旋转频率最小。当光晶格高度逐渐增加时,CRF 逐渐减小。各向异性偶极子-偶极子相互作用(DDI)中偶极子强度的降低有利于涡旋的形成,而各向同性偶极子-偶极子相互作用(DDI)中偶极子强度的降低则阻碍了涡旋的形成。造成这种差异的原因是,斥力相互作用对涡旋的形成有利,而吸引力相互作用对涡旋的形成不利。此外,我们还研究了一阶相关函数,并关注相干性的变化。对于较小的旋转频率,在纯粹斥力相互作用的情况下,相干性的断裂发生得更早。随着旋转频率的增加,相干性在 z = 2 层同时消失。此外,我们还研究了淬火动力学,结果表明角动量的增加是由偶极子方向的改变引起的,在此过程中涡旋数保持不变。
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引用次数: 0
f(G,T) and its Cosmological Implications f(G,T)及其宇宙学意义
4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-11-10 DOI: 10.1139/cjp-2023-0200
Z. Yousaf, M.Z. Bhatti, Timothy Ganesan Andrew, H. Aman
A coupled formulation of the Gauss-Bonnet invariant term G and the energy momentum trace T term provide a modified f(G,T) gravity, has been analyzed in this study. The functional form for the f(G,T) gravity has been taken as f(G,T)=αT+ βGn, α and β are free parameters. The field equations are produced in general, which then used a dust case to extract a novel Hubble parameter. The stability of the assumed model and explanation for the late time acceleration have been studied by the energy bound. Furthermore, the dynamical variables are used to analyze the behavior of the equation of state parameter by restricting different parameters with respect to the recent observational data. A quintessence-like evolution has been achieved as a result of this study.
Gauss-Bonnet不变量项G与 的耦合表达式能量动量迹T项提供修正的f(G,T)重力, 已在本研究中进行了分析。 f(G,T)重力取为f(G,T)=αT+ βG<sup>n</sup>, α和β是自由参数。场方程为 生产一般,然后用防尘盒提取小说 哈勃参数。假设模型的稳定性及解释 对后期加速度进行了研究,用能量 绑定。进一步,利用动态变量分析了 约束差分 的状态参数方程的行为;有关最近观测资料的参数。一个# x0D;精粹式的进化是这一过程的结果 研究。
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引用次数: 0
Détermination des propriétés thermodynamiques d’un plasma d’air contaminé par de la vapeur d’alliage AgSnO2 AgSnO2合金蒸汽污染空气等离子体热力学性质的测定
4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-11-10 DOI: 10.1139/cjp-2023-0052
Adijgkiga BANOUGA, Abdoul Karim KAGONE, Wêpari Charles YAGUIBOU, Niéssan KOHIO, Zacharie Koalaga, François ZOUGMORE
Le succès ou l'échec de la coupure du courant électrique par le disjoncteur dépend fortement des propriétés physico-chimiques de l'arc électrique créé. Dans ce travail, nous nous intéressons aux propriétés thermodynamiques du plasma d’air contaminé par de la vapeur d’alliage d'argent et de dioxyde d'étain. Il s’agit notamment de la masse volumique, de la vitesse du son dans le plasma, de l’enthalpie massique, de la densité d’énergie et de la densité de flux thermique. Elles sont déterminées à l’équilibre thermodynamique dans une gamme de température de 500 K à 20000 K et à la pression atmosphérique. Les résultats obtenus montrent que, pour une même température donnée, la masse volumique augmente lorsque la vapeur d’alliage d’argent et de dioxyde d’étain augmente dans le mélange. La vitesse du son dans le plasma et la capacité calorifique diminuent lorsque la vapeur d’alliage AgSnO2 augmente dans le mélange. Pour une même température donnée, l’enthalpie massique diminue entre 3000 K et 20000 K, avec l’augmentation de vapeur d’alliage AgSnO2. La densité d’énergie et la densité de flux thermique diminuent entre 10000 K et 20000 K, lorsque la vapeur d’alliage AgSnO2 augmente dans le mélange. L’augmentation du pourcentage de la vapeur de contact électrique en AgSnO2, ralentit l’extinction de l’arc électrique créé à l’intérieur du disjoncteur, surtout au-delà de 0,1% de vapeur. Ce ralentissement de l’extinction de l’arc électrique peut entraîner un échec de coupure de courant électrique par le disjoncteur et donc détériorer les performances du disjoncteur à air.
断路器切断电流的成功或失败在很大程度上取决于所产生的电弧的物理化学性质。在这项工作中,我们感兴趣的是银合金蒸汽和二氧化锡污染空气等离子体的热力学性质。其中包括密度、等离子体中的声速、质量焓、能量密度和热流密度。它们是在500k到20000 K的温度范围内的热力学平衡和大气压下确定的。结果表明,在给定温度下,合金银和二氧化锡在混合物中的蒸气增加,密度增加。随着混合物中AgSnO2合金蒸汽的增加,等离子体中的声速和热容降低。在相同温度下,随着AgSnO2合金蒸气的增加,质量焓在3000 K ~ 20000 K之间降低。当混合物中AgSnO2合金蒸气增加时,能量密度和热流密度在10000 K ~ 20000 K之间降低。在AgSnO2中电接触蒸汽百分比的增加减缓了断路器内部产生的电弧的熄灭,特别是超过0.1%的蒸汽。这种缓慢的电弧熄灭可能导致断路器断电失败,从而降低空气断路器的性能。
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引用次数: 0
Bianchi type-III THDE quintessence model with hybrid scale factor Bianchi - iii型混合尺度因子THDE精萃模型
4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-11-08 DOI: 10.1139/cjp-2023-0201
Gunjan Varshney, Anirudh Pradhan, Umesh Kumar Sharma
The current research investigates the behavior of the Tsallis holographic dark energy (THDE) model with quintessence in a homogeneous and anisotropic Bianchi type-III (B-III) space-time. We construct the model by using two conditions (i) expansion scalar (theta) is proportionate to shear scalar (sigma) in the model and (ii) hybrid {color{blue} scale factor} a = t^beta e^{gamma t}, where beta>0, gamma>0 are constants. Our study is based on Type Ia supernovae (SNIa) data in combination with CMB and BAO observations (Giostri et al, JCAP 3, 27 (2012), arXiv:1203.3213v2[astro-ph.CO]), the present values of Hubble constant and deceleration parameter are H_{0} = 73.8 and q_{0} = -0.54 respectively. Compiling our theoretical models with this data, we obtain beta = 2.1445~ & ~ 2.1154 for gamma = 0.5 ~ & ~ 1 respectively. We completed an entirely novel form of cosmic model where the expansion occurs during the present accelerated phase for the constraints. We have discussed the conformity among the scalar field model of quintessence and THDE model. To understand the Universe, we have also established the relations for Distance modulus, Luminosity distance, and Angular-diameter distance. Some geometric and physical aspects of the THDE model are also highlighted.
本文研究了具有精质的Tsallis全息暗能量(THDE)模型在均匀且各向异性的Bianchi - iii (B-III)时空中的行为。我们使用两个条件来构建模型:(i)模型中的膨胀标量(theta)与剪切标量(sigma)成比例;(ii)混合{color{blue}比例因子}a = t^beta e^ {gamma t,}其中beta &gt;0, gamma &gt;0为常数。我们的研究基于Ia型超新星(SNIa)数据,结合CMB和BAO观测(Giostri et al, JCAP 3, 27 (2012), arXiv:1203.3213v2[astroph . co]),哈勃常数和减速参数的现值分别为{H_0} = 73.8和{q_0} = -0.54。用这些数据编译我们的理论模型,我们得到beta = 2.1445 &2.1154 for gamma = 0.5 &1。我们完成了一种全新形式的宇宙模型,其中膨胀发生在当前的加速阶段。讨论了精粹标量场模型与THDE模型的一致性。为了理解宇宙,我们还建立了距离模量、光度距离和角径距离的关系。还强调了THDE模型的一些几何和物理方面。
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引用次数: 0
Binding Properties of Some Alkali Metal Vapors: Specifically Lithium-7 (<sup>7</sup>Li), Soduim-23 (<sup>23</sup>Na) and Potassium-39 (<sup>39</sup>K) 一些碱金属蒸气的结合特性:特别是锂-7 (&lt;sup&gt;7&lt;/sup&gt;Li)、钠-23 (&lt;sup&gt;23&lt;/sup&gt;Na)和钾-39 (&lt;sup&gt;39&lt;/sup&gt;K)
4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-11-02 DOI: 10.1139/cjp-2023-0136
Humam B. Ghassib, Anoud H. Al-Aoon, Ayman S. Sandouqa
In this work, the binding energy of three alkali-metal molecules, namely, lithium-7 (7Li2), sodium-23 (23Na2), and potassium-39 (39K2), is calculated in both free space and the vapor phase. In free space, the Lippmann-Schwinger equation is solved for negative-definite eigenenergies using a highly effective matrix-inversion method with a symmetrized kernel. In the vapor, two medium effects are taken into account: the effective atomic mass, which is somewhat larger than the ‘bare’ mass and therefore enhances the binding; and the effective binary interaction, with less overall attraction than the ‘bare’ interaction. In free space, the binding energies of the respective molecules are, in units of (103 K): 5.304, 2.936, and 2.522. The corresponding experimental results are 6.150 x 103 K, 4.275 x103 K, and 4.275 x 103 K. The results in the vapor phase are by and large somewhat lower than those in free space.
在这项工作中,计算了三种碱金属分子,即锂-7 (7Li2),钠-23 (23Na2)和钾-39 (39K2)在自由空间和气相中的结合能。在自由空间中,利用具有对称核的高效矩阵反演方法求解了Lippmann-Schwinger方程的负定特征能。在蒸汽中,考虑了两种介质效应:有效原子质量,它比“裸”质量稍大,因此增强了结合;有效的二元相互作用,总体吸引力小于“裸”相互作用。在自由空间中,分子的结合能分别为(103 K): 5.304、2.936和2.522。相应的实验结果为6.150 × 10<sup>3</sup>K, 4.275 x10<sup>3</sup>K和4.275 x 10<sup>3</sup>总的来说,气相的结果比自由空间的结果要低一些。
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引用次数: 0
On the electron impact cross-section maxima for dissociative and non-dissociative single ionization of molecules and radicals 解离和非解离分子和自由基单电离的电子冲击截面最大值
4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-11-02 DOI: 10.1139/cjp-2023-0217
Antonio Carlos Fontes dos Santos
Determining absolute electron impact ionization cross-sections for atoms and molecules, whether through experimental or theoretical means, poses a formidable challenge and is typically limited to a narrow selection of species. In this paper, by using measured cross-sections and polarizability data, it was obtained empirical scaling laws for total single ionization and non-dissociative single ionization cross-section maximum of neutral molecules by collisions with electrons. It is found that the total single ionization cross sections scale linearly with the target electric static polarizability, while the non-dissociate cross sections exhibit a saturation effect for large target polarizabilities. This saturation effect is interpreted as the increasing role of fragmentation with polarizability.
确定原子和分子的绝对电子碰撞电离截面,无论是通过实验还是理论手段,都是一项艰巨的挑战,并且通常仅限于狭窄的物种选择。本文利用实测截面和极化率数据,得到了中性分子与电子碰撞时总单电离和非解离单电离截面最大值的经验标度规律。结果表明,总单电离截面与目标静电极化率呈线性关系,而非解离截面在大极化率下呈现饱和效应。这种饱和效应可以解释为碎片化的作用随着极化率的增加而增加。
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引用次数: 0
Experimental and Theoretical studies on improving efficiency of ZnO based Dye-sensitized solar cells using Single layer Anti-reflective coating 单层增透涂层提高ZnO基染料敏化太阳能电池效率的实验与理论研究
4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-11-02 DOI: 10.1139/cjp-2023-0171
M. Ismail Fathima, J.R. Sofia, K.S. Joseph Wilson
The effect of single layer Anti-reflective coating on ZnO based Dye-sensitized solar cells are theoretically predicted and verified by experimental fabrication. By the Transfer Matrix Method (TMM), the absorption of the DSSC with and without the single layer ARC is calculated and the improvement in short-circuit current density (∆Jsc%) is estimated. The optimized thickness of the ARC required to obtain maximum improvement in the short-circuit current density (∆Jsc%) is determined. By employing ARC with the calculated optimized thickness, fabrication of spin coated ZnO based DSSC is carried out. The structural and optical parameters are studied using XRD analysis and UV absorption spectra. The efficiency of the DSSC with and without the ARC is measured by intensity-modulated photocurrent and photovoltage spectroscopy (IMPS/IMVS). The theoretically predicted efficiency of the DSSC with and without ARC agrees well with the experimental values which provide insights about improving the electrical performance of the DSSC by the ARC.
从理论上预测了单层增透膜对ZnO基染料敏化太阳能电池的影响,并通过实验制作进行了验证。通过传递矩阵法(TMM)计算了有和没有单层电弧的DSSC的吸收,并估计了短路电流密度(∆Jsc%)的改善。确定了短路电流密度(∆Jsc%)得到最大改善所需的ARC的最佳厚度。采用ARC法,在计算出的最佳厚度下,制备了自旋涂覆ZnO基DSSC。利用XRD分析和紫外吸收光谱对其结构和光学参数进行了研究。采用强度调制光电流和光电压谱(IMPS/IMVS)测量了带和不带电弧的DSSC的效率。理论预测的带电弧和不带电弧的DSSC的效率与实验值吻合较好,为通过电弧改善DSSC的电性能提供了见解。
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引用次数: 0
Some Three and n-component Waves in Porous media 多孔介质中的三分量波和n分量波
4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-10-26 DOI: 10.1139/cjp-2023-0049
T.J.T Spanos
Based on experimental results and self-consistent physical theory, a three-component description of nonlinear body waves in porous media is constructed. Applications of this result to two component fluid flow in dynamic porous media and seismic wave propagation in multiphase porous media are presented. This description is important to petroleum reservoir simulation, groundwater hydrology and seismic analysis of the earth. The two-body analogue of these results has been shown, in the past, to be inconsistent with the two body linear models currently used by petroleum engineers and groundwater hydrologists. In seismic theory simple linear models are generally used and much of the information obtained from the theory presented here is referred to as noise. The processes observed and described here have been patented and applied commercially to oil production and groundwater remediation. It is shown here that even if the correct nonlinear equations are used, three-component wave descriptions of porous media cannot be constructed solely from the equations of motion for the components. This is because of the introduction of the complexity of multiple scales into this non-linear field theory. Information about the coupling between the components is required to obtain a physical description. It is observed that the fields must be coupled in phase and out of phase and this result is consistent with the description of three and n-body gravitational fields in Newtonian gravity and General Relativity.
基于实验结果和自洽物理理论,构造了多孔介质中非线性体波的三分量描述。将这一结果应用于动态多孔介质中的两组分流体流动和多相多孔介质中的地震波传播。这种描述对油藏模拟、地下水水文和地球地震分析具有重要意义。这些结果的两体模拟在过去已被证明与石油工程师和地下水水文学家目前使用的两体线性模型不一致。在地震理论中,通常使用简单的线性模型,从这里介绍的理论中获得的许多信息被称为噪声。这里观察和描述的过程已获得专利,并应用于石油生产和地下水修复。本文表明,即使使用正确的非线性方程,多孔介质的三分量波动描述也不能仅仅由分量的运动方程来构建。这是因为在非线性场论中引入了多尺度的复杂性。为了获得物理描述,需要了解组件之间的耦合信息。观察到这些场必须是相耦合和非相耦合的,这一结果与牛顿引力和广义相对论中对三体和n体引力场的描述是一致的。
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引用次数: 0
A Dedicated Application of Evolutionary Algorithms: Synchrotron X-ray Radiation Optimization based on an in-vacuum Undulator 进化算法的专用应用:基于真空波动器的同步加速器x射线辐射优化
4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-10-26 DOI: 10.1139/cjp-2023-0078
Bora Ketenoglu, Erkan Bostanci, Didem Ketenoglu, Ali Can Canbay, Manuel Harder, Adnan Sahin Karaca, Engin Eren, Ayhan Aydin, Zhong Yin, Mehmet Serdar Guzel, Michael Martins
Following the rapid growth in accelerator-based light sources research since the mid of 20th century, miscellaneous 3rd generation Synchrotron Radiation (SR) facilities such as SSRL, APS, ESRF, PETRA-III and SPring-8 have come into existence. These SR source facilities provide 10^20 to 10^25 photons/s/mrad^2/mm^2/0.1%BW peak brightness within the photon energy range of 10-10^5 eV. Since different measurement techniques are utilized at X-ray beamlines of SR facilities, many kinds of Insertion Devices (i.e. undulators and wigglers) and optical components (e.g. High Resolution Monochromators (HRM), Double Crystal Monochromators (DCM), lenses, mirrors etc.) are employed for each experimental setup as a matter of course. Under the circumstances, optimization of a synchrotron beamline is a big concern for many scientists to ensure required radiation characteristics (i.e. photon flux, spot size, photon energy etc.) for dedicated user experiments. In this respect, an in-vacuum hybrid undulator driven by a 6 GeV synchrotron electron beam, is optimized using Evolutionary Algorithms (EA). Finally, it is shown that EA results are well-consistent with both the literature and the analytical calculations, resulting in a promising design estimation for beamline scientists.
20世纪中期以来,随着加速器光源研究的迅速发展,出现了SSRL、APS、ESRF、7 - 3、SPring-8等第三代同步辐射设备。这些SR源设施在10-10^5 eV的光子能量范围内提供10^20至10^25光子/s/mrad^2/mm^2/0.1% bw的峰值亮度。由于在SR设备的x射线光束线上使用了不同的测量技术,因此每个实验装置理所当然地使用了多种插入装置(即波动器和摆动器)和光学元件(例如高分辨率单色器(HRM),双晶单色器(DCM),透镜,反射镜等)。在这种情况下,同步加速器光束线的优化是许多科学家关注的一个大问题,以确保所需的辐射特性(即光子通量,光斑大小,光子能量等)用于专门的用户实验。在这方面,利用进化算法(EA)对由6 GeV同步加速器电子束驱动的真空混合波动器进行了优化。最后,表明EA结果与文献和分析计算都很好地一致,从而为光束线科学家提供了一个有希望的设计估计。
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引用次数: 0
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Canadian Journal of Physics
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