Pub Date : 2024-04-03DOI: 10.1142/s0217979225500687
Lun Xiong, Bin Li, Yongqing Hu
In this study, tantalum carbide (TaC) samples were placed in a diamond anvil cell to study the equation of state at room temperature and high pressure using synchrotron radiation X-ray diffraction. By fitting the data at ambient pressure and up to the highest pressure of 38.5GPa, we obtained the bulk modulus and first derivative of TaC as (6.8) GPa and (0.49), respectively. In addition, we calculated the bulk modulus and band structure of TaC under high pressure using density functional theory. The obtained bulk modulus is 267 (3)GPa. TaC is metallic in nature throughout the entire pressure range. We studied the high-pressure deviatoric stress of TaC using linewidth analysis method. We found that TaC can support a maximum differential stress of up to 18.6GPa at the highest pressure of 38.5GPa.
{"title":"Effect of pressure on the structural properties of tantalum carbide","authors":"Lun Xiong, Bin Li, Yongqing Hu","doi":"10.1142/s0217979225500687","DOIUrl":"https://doi.org/10.1142/s0217979225500687","url":null,"abstract":"<p>In this study, tantalum carbide (TaC) samples were placed in a diamond anvil cell to study the equation of state at room temperature and high pressure using synchrotron radiation X-ray diffraction. By fitting the data at ambient pressure and up to the highest pressure of 38.5<span><math altimg=\"eq-00001.gif\" display=\"inline\" overflow=\"scroll\"><mspace width=\".17em\"></mspace></math></span><span></span>GPa, we obtained the bulk modulus and first derivative of TaC as <span><math altimg=\"eq-00002.gif\" display=\"inline\" overflow=\"scroll\"><msub><mrow><mi>K</mi></mrow><mrow><mn>0</mn></mrow></msub><mo>=</mo><mn>2</mn><mn>9</mn><mn>0</mn><mo>.</mo><mn>7</mn></math></span><span></span> (6.8) GPa and <span><math altimg=\"eq-00003.gif\" display=\"inline\" overflow=\"scroll\"><msubsup><mrow><mi>K</mi></mrow><mrow><mn>0</mn></mrow><mrow><mi>′</mi></mrow></msubsup><mo>=</mo><mn>3</mn><mo>.</mo><mn>0</mn><mn>5</mn></math></span><span></span> (0.49), respectively. In addition, we calculated the bulk modulus and band structure of TaC under high pressure using density functional theory. The obtained bulk modulus is 267 (3)<span><math altimg=\"eq-00004.gif\" display=\"inline\" overflow=\"scroll\"><mspace width=\".17em\"></mspace></math></span><span></span>GPa. TaC is metallic in nature throughout the entire pressure range. We studied the high-pressure deviatoric stress of TaC using linewidth analysis method. We found that TaC can support a maximum differential stress of up to 18.6<span><math altimg=\"eq-00005.gif\" display=\"inline\" overflow=\"scroll\"><mspace width=\".17em\"></mspace></math></span><span></span>GPa at the highest pressure of 38.5<span><math altimg=\"eq-00006.gif\" display=\"inline\" overflow=\"scroll\"><mspace width=\".17em\"></mspace></math></span><span></span>GPa.</p>","PeriodicalId":14108,"journal":{"name":"International Journal of Modern Physics B","volume":"55 1","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140603019","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-04-03DOI: 10.1142/s0217979225500468
Bing Wang, Wenfei Wu
Directed transport of self-propelled ellipsoidal particles confined in a smooth corrugated channel with asymmetric potential and Gaussian colored noise is investigated. Effects of the channel, potential and colored noise on the system are discussed. Large noise intensity in the x-axis direction inhibits the transport in and directions. The directed transport speed has a maximum with increasing noise intensity in the y-axis direction. Proper size of the bottleneck is good for the directed transport of the ellipsoidal particles, but large or small size of bottleneck inhibits this directed transport. The transport reverse phenomenon appears with increasing load and self-propelled speed. Confined spherical particle is easier to produce directed transport than confined needlelike ellipsoid particle.
研究了限制在光滑波纹通道中的自推进椭圆形粒子的定向传输,该通道具有非对称电势和高斯彩色噪声。讨论了通道、电势和彩色噪声对系统的影响。x 轴方向上的大噪声强度抑制了 -x 和 +x 方向上的传输。随着 y 轴方向噪声强度的增加,定向传输速度 |〈V〉| 达到最大值。适当的瓶颈尺寸有利于椭圆粒子的定向传输,但过大或过小的瓶颈尺寸会抑制这种定向传输。随着载荷和自推进速度的增加,会出现输送反向现象。密闭的球形颗粒比密闭的针状椭圆形颗粒更容易产生定向传输。
{"title":"The transport of self-propelled ellipsoidal particles confined in 2D smooth corrugated channel","authors":"Bing Wang, Wenfei Wu","doi":"10.1142/s0217979225500468","DOIUrl":"https://doi.org/10.1142/s0217979225500468","url":null,"abstract":"<p>Directed transport of self-propelled ellipsoidal particles confined in a smooth corrugated channel with asymmetric potential and Gaussian colored noise is investigated. Effects of the channel, potential and colored noise on the system are discussed. Large noise intensity in the <i>x</i>-axis direction inhibits the transport in <span><math altimg=\"eq-00001.gif\" display=\"inline\" overflow=\"scroll\"><mo>−</mo><mi>x</mi></math></span><span></span> and <span><math altimg=\"eq-00002.gif\" display=\"inline\" overflow=\"scroll\"><mo>+</mo><mi>x</mi></math></span><span></span> directions. The directed transport speed <span><math altimg=\"eq-00003.gif\" display=\"inline\" overflow=\"scroll\"><mi>|</mi><mo stretchy=\"false\">〈</mo><mi>V</mi><mo stretchy=\"false\">〉</mo><mi>|</mi></math></span><span></span> has a maximum with increasing noise intensity in the <i>y</i>-axis direction. Proper size of the bottleneck is good for the directed transport of the ellipsoidal particles, but large or small size of bottleneck inhibits this directed transport. The transport reverse phenomenon appears with increasing load and self-propelled speed. Confined spherical particle is easier to produce directed transport than confined needlelike ellipsoid particle.</p>","PeriodicalId":14108,"journal":{"name":"International Journal of Modern Physics B","volume":"40 1","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140569961","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-04-03DOI: 10.1142/s0217979225400107
T. Pavithra, L. Kavitha, Awadesh Mani
Increasing demand for advanced technologies that depends on magnetic phenomena, understanding and controlling the behavior of discrete breather in ferromagnetic nanowires are crucial for enhancing the efficiency and performance of such devices. The presence of octupole–dipole interactions signifies a unique aspect that could potentially influence the stability and localization of breather excitations. Hence, we adopted a multifaceted approach to investigate the Heisenberg anisotropic ferromagnetic nanowire discrete model with the following interactions: bilinear, octupole–dipole, anisotropy and its higher-order terms. The dynamics is governed by a discrete nonlinear Schrödinger equation (DNLS) arrived with the aid of Holstein–Primakoff transformation. This transformation was facilitated by utilizing the Glauber coherent representation of the boson operators. Subsequently, the dynamical equation is incorporated to the Modulational Instability (MI) analysis which is a systematical gateway to explore the breather excitation in the region of instability influenced by the octupole–dipole interaction coupling parameter. Then, we pictorially demonstrated that the octupole–dipole interaction plays a pivotal role in promoting the localization of discrete breather on the surface of the spin lattice sites in the discrete ferromagnetic nanowire. The energy density distribution also implies that the increase in octupole–dipole interaction results in the highly dense breather localization. The result shows that the increment in the octupole–dipole interaction parameter increases the amplitude of the localized breathers. These discrete breathers could hold immense promise for applications in magnetic storage and Spintronic devices, where maintaining stable localized modes is crucial for the device functionality. Our novelty lies in being pioneers in the exploration of a fully discrete model that encompasses higher-order interactions, such as the octupole–dipole interaction. We already have confirmed the existence of instability region on the discrete spin lattice by incorporating the octupole–dipole interaction [T. Pavithra, L. Kavitha, Prabhu and A. Mani, Modulational instability analysis in an isotropic ferromagnetic nanowire with higher order octopole-dipole interaction, in Nonlinear Dynamics and Applications: Proceedings of the ICNDA 2022 (Springer, 2022), p. 1209], we attempting to explore the generation of discrete breathers in a discrete anisotropic ferromagnetic nanowire. This effectively bridges the gap between theoretical understanding and practical implications, paving the way for innovative advancements in magnetic technology.
对依赖于磁现象的先进技术的需求与日俱增,了解和控制铁磁纳米线中离散呼吸器的行为对于提高此类设备的效率和性能至关重要。八极-偶极相互作用的存在标志着一个独特的方面,有可能影响呼吸激发的稳定性和定位。因此,我们采用了一种多元方法来研究具有以下相互作用的海森堡各向异性铁磁纳米线离散模型:双线性、八极-偶极、各向异性及其高阶项。动力学受离散非线性薛定谔方程(DNLS)支配,并借助霍尔施泰因-普里马科夫变换。利用玻色子算子的格劳伯相干表示法促进了这种变换。随后,动力学方程被纳入调制不稳定性(MI)分析,这是探索受八极-偶极相互作用耦合参数影响的不稳定性区域的呼吸激发的系统途径。然后,我们用图像证明了八极-偶极相互作用在促进离散呼吸器在离散铁磁纳米线自旋晶格位点表面的定位中起着关键作用。能量密度分布也意味着八极-偶极相互作用的增加导致了高密度的呼吸器定位。结果表明,八极-偶极相互作用参数的增加会提高局部呼吸器的振幅。这些离散呼吸器在磁存储和自旋电子器件的应用中大有可为,因为保持稳定的局部模式对器件功能至关重要。我们的创新之处在于率先探索了一种完全离散的模型,该模型包含了更高阶的相互作用,例如八极-偶极相互作用。通过加入八极-偶极相互作用,我们已经证实了离散自旋晶格上不稳定区域的存在 [T. Pavithra, L. K., M., M., M., M., M., M., M., M., M., M.] 。Pavithra, L. Kavitha, Prabhu and A. Mani, Modulational instability analysis in an isotropic ferromagnetic nanowire with higher order octopole-dipole interaction, in Nonlinear Dynamics and Applications:Proceedings of the ICNDA 2022 (Springer, 2022), p. 1209],我们试图探索离散各向异性铁磁纳米线中离散呼吸器的产生。这有效地弥合了理论理解与实际意义之间的差距,为磁性技术的创新发展铺平了道路。
{"title":"Nonlinear localized modes in a higher-order anisotropic ferromagnetic nanowire with octupole–dipole interaction","authors":"T. Pavithra, L. Kavitha, Awadesh Mani","doi":"10.1142/s0217979225400107","DOIUrl":"https://doi.org/10.1142/s0217979225400107","url":null,"abstract":"<p>Increasing demand for advanced technologies that depends on magnetic phenomena, understanding and controlling the behavior of discrete breather in ferromagnetic nanowires are crucial for enhancing the efficiency and performance of such devices. The presence of octupole–dipole interactions signifies a unique aspect that could potentially influence the stability and localization of breather excitations. Hence, we adopted a multifaceted approach to investigate the Heisenberg anisotropic ferromagnetic nanowire discrete model with the following interactions: bilinear, octupole–dipole, anisotropy and its higher-order terms. The dynamics is governed by a discrete nonlinear Schrödinger equation (DNLS) arrived with the aid of Holstein–Primakoff transformation. This transformation was facilitated by utilizing the Glauber coherent representation of the boson operators. Subsequently, the dynamical equation is incorporated to the Modulational Instability (MI) analysis which is a systematical gateway to explore the breather excitation in the region of instability influenced by the octupole–dipole interaction coupling parameter. Then, we pictorially demonstrated that the octupole–dipole interaction plays a pivotal role in promoting the localization of discrete breather on the surface of the spin lattice sites in the discrete ferromagnetic nanowire. The energy density distribution also implies that the increase in octupole–dipole interaction results in the highly dense breather localization. The result shows that the increment in the octupole–dipole interaction parameter increases the amplitude of the localized breathers. These discrete breathers could hold immense promise for applications in magnetic storage and Spintronic devices, where maintaining stable localized modes is crucial for the device functionality. Our novelty lies in being pioneers in the exploration of a fully discrete model that encompasses higher-order interactions, such as the octupole–dipole interaction. We already have confirmed the existence of instability region on the discrete spin lattice by incorporating the octupole–dipole interaction [T. Pavithra, L. Kavitha, Prabhu and A. Mani, Modulational instability analysis in an isotropic ferromagnetic nanowire with higher order octopole-dipole interaction, in <i>Nonlinear Dynamics and Applications: Proceedings of the ICNDA 2022</i> (Springer, 2022), p. 1209], we attempting to explore the generation of discrete breathers in a discrete anisotropic ferromagnetic nanowire. This effectively bridges the gap between theoretical understanding and practical implications, paving the way for innovative advancements in magnetic technology.</p>","PeriodicalId":14108,"journal":{"name":"International Journal of Modern Physics B","volume":"205 1","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140569964","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-04-03DOI: 10.1142/s0217979225400089
Hessah Alqahtani
Studying real-world problems with flow models of Newtonian and non-Newtonian fluids has gained particular attention because of its significance in engineering and other industries. According to trends in the field of research, interest in studying the characteristics of all such fluid flows is expanding. Due to the peculiar nature of the physical foundation of these non-Newtonian flows, no single constituent equation is available in the literature to explain all of their characteristics or rheological behavior. In the current investigation, the continuous 2D Casson fluid heat transfer flow is combined with the effects of radiation and an inclined magnetic field over a linear stretch surface. Newtonian condition is used to heat the sheet. The governing partial differential equations (PDEs) are transformed into nonlinear ordinary differential equations (ODEs) via the similarity transformation. The fourth-fifth-order Runge–Kutta Fehlberg (RKF45) method is then used to numerically solve the problem. The results for temperature distribution, and velocity field are computed and plotted graphically and discussed in detail. It is found that the magnetic parameter reduces fluid velocity and the Casson fluid parameter increases temperature distribution.
{"title":"Impact of Newtonian heating on MHD flow of non-Newtonian fluid","authors":"Hessah Alqahtani","doi":"10.1142/s0217979225400089","DOIUrl":"https://doi.org/10.1142/s0217979225400089","url":null,"abstract":"<p>Studying real-world problems with flow models of Newtonian and non-Newtonian fluids has gained particular attention because of its significance in engineering and other industries. According to trends in the field of research, interest in studying the characteristics of all such fluid flows is expanding. Due to the peculiar nature of the physical foundation of these non-Newtonian flows, no single constituent equation is available in the literature to explain all of their characteristics or rheological behavior. In the current investigation, the continuous 2D Casson fluid heat transfer flow is combined with the effects of radiation and an inclined magnetic field over a linear stretch surface. Newtonian condition is used to heat the sheet. The governing partial differential equations (PDEs) are transformed into nonlinear ordinary differential equations (ODEs) via the similarity transformation. The fourth-fifth-order Runge–Kutta Fehlberg (RKF45) method is then used to numerically solve the problem. The results for temperature distribution, and velocity field are computed and plotted graphically and discussed in detail. It is found that the magnetic parameter reduces fluid velocity and the Casson fluid parameter increases temperature distribution.</p>","PeriodicalId":14108,"journal":{"name":"International Journal of Modern Physics B","volume":"10 1","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140570034","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-04-03DOI: 10.1142/s0217979225500365
Padma Ummeda, Surender Ontela
This paper analyzes the thermodynamic second law analysis of mixed convection heat transfer of Carboxymethyl Cellulose (CMC)-water based viscoelastic hybrid nanofluid flow in a vertical parallel plate channel filled with porous medium. In mixed convection flow, where both buoyancy and viscous forces play significant roles in the flow behavior, the inclusion of viscous dissipation in the analysis is crucial. The governing equations of the problem are converted into a system of ordinary differential equations using appropriate similarity transformations, which are then solved by the Homotopy Analysis Method (HAM). The behavior of non-dimensional velocity, temperature, skin friction coefficient, Nusselt number, entropy generation and Bejan number profiles for a range of pertinent flow parameter values is displayed graphically and deliberated. Study reveals that a decrease in the dominance of viscous forces relative to inertial forces within the porous medium lowers entropy generation in the system.
{"title":"Carboxymethyl cellulose-water-based hybrid nanofluid mixed convection flow between porous vertical plates: Entropy generation analysis","authors":"Padma Ummeda, Surender Ontela","doi":"10.1142/s0217979225500365","DOIUrl":"https://doi.org/10.1142/s0217979225500365","url":null,"abstract":"<p>This paper analyzes the thermodynamic second law analysis of mixed convection heat transfer of Carboxymethyl Cellulose (CMC)-water based viscoelastic hybrid nanofluid flow in a vertical parallel plate channel filled with porous medium. In mixed convection flow, where both buoyancy and viscous forces play significant roles in the flow behavior, the inclusion of viscous dissipation in the analysis is crucial. The governing equations of the problem are converted into a system of ordinary differential equations using appropriate similarity transformations, which are then solved by the Homotopy Analysis Method (HAM). The behavior of non-dimensional velocity, temperature, skin friction coefficient, Nusselt number, entropy generation and Bejan number profiles for a range of pertinent flow parameter values is displayed graphically and deliberated. Study reveals that a decrease in the dominance of viscous forces relative to inertial forces within the porous medium lowers entropy generation in the system.</p>","PeriodicalId":14108,"journal":{"name":"International Journal of Modern Physics B","volume":"50 1","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140570037","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-03-25DOI: 10.1142/s021797922550047x
Sakander Hayat, Jia-Bao Liu
<p>In a graph <span><math altimg="eq-00002.gif" display="inline" overflow="scroll"><mi>G</mi><mo>=</mo><mo stretchy="false">(</mo><mi>V</mi><mo>,</mo><mi>E</mi><mo stretchy="false">)</mo></math></span><span></span>, the temperature <span><math altimg="eq-00003.gif" display="inline" overflow="scroll"><msub><mrow><mi>T</mi></mrow><mrow><mi>x</mi></mrow></msub></math></span><span></span> of a vertex <span><math altimg="eq-00004.gif" display="inline" overflow="scroll"><mi>x</mi><mo>∈</mo><mi>V</mi></math></span><span></span> is defined as <span><math altimg="eq-00005.gif" display="inline" overflow="scroll"><msub><mrow><mi>T</mi></mrow><mrow><mi>x</mi></mrow></msub><mo>=</mo><msub><mrow><mi>d</mi></mrow><mrow><mi>x</mi></mrow></msub><mo stretchy="false">/</mo><mi>n</mi><mo>−</mo><msub><mrow><mi>d</mi></mrow><mrow><mi>x</mi></mrow></msub></math></span><span></span>, where <i>n</i> is the order of <i>G</i> and <span><math altimg="eq-00006.gif" display="inline" overflow="scroll"><msub><mrow><mi>d</mi></mrow><mrow><mi>x</mi></mrow></msub></math></span><span></span> is the valency/degree of <i>x</i>. A topological/graphical index <span><math altimg="eq-00007.gif" display="inline" overflow="scroll"><mstyle><mtext mathvariant="normal">GI</mtext></mstyle></math></span><span></span> is a map <span><math altimg="eq-00008.gif" display="inline" overflow="scroll"><mstyle><mtext mathvariant="normal">GI</mtext></mstyle><mo>:</mo><mo>∑</mo><mo>→</mo><mi>ℝ</mi></math></span><span></span>, where ∑ (respectively, <span><math altimg="eq-00009.gif" display="inline" overflow="scroll"><mi>ℝ</mi></math></span><span></span>) is the set of simple connected graphs (respectively, real numbers). Graphical indices are employed in quantitative structure-property relationship (QSPR) modeling to predict physicochemical/thermodynamic/biological characteristics of a compound. A temperature-based graphical index of a chemical graph <i>G</i> is defined as <span><math altimg="eq-00010.gif" display="inline" overflow="scroll"><msub><mrow><mstyle><mtext mathvariant="normal">GI</mtext></mstyle></mrow><mrow><mi>T</mi></mrow></msub><mo>:</mo><mo>=</mo><msub><mrow><mo>∑</mo></mrow><mrow><mstyle><mtext mathvariant="normal">edges</mtext></mstyle></mrow></msub><mi>f</mi><mo stretchy="false">(</mo><msub><mrow><mi>T</mi></mrow><mrow><mi>x</mi></mrow></msub><mo>,</mo><msub><mrow><mi>T</mi></mrow><mrow><mi>y</mi></mrow></msub><mo stretchy="false">)</mo></math></span><span></span>, where <span><math altimg="eq-00011.gif" display="inline" overflow="scroll"><mi>f</mi><mo stretchy="false">(</mo><msub><mrow><mi>T</mi></mrow><mrow><mi>x</mi></mrow></msub><mo>,</mo><msub><mrow><mi>T</mi></mrow><mrow><mi>y</mi></mrow></msub><mo stretchy="false">)</mo></math></span><span></span> is a symmetric 2-variable map. In this paper, we introduce two new novel temperature-based indices named as the reduced reciprocal product-connectivity temperature (<span><math altimg="eq-00012.gif" display="inline" overflow="scroll"><m
在图 G=(V,E)中,顶点 xx∈V 的温度 Tx 定义为 Tx=dx/n-dx,其中 n 是 G 的阶数,dx 是 x 的价/度。拓扑/图形指数 GI 是一个映射 GI:∑→ℝ,其中 ∑(分别为ℝ)是简单连通图集(分别为实数)。在定量结构-性质关系(QSPR)建模中使用图形指数来预测化合物的物理化学/热力学/生物学特性。化学图 G 的基于温度的图形指数定义为 GIT:=∑edgesf(Tx,Ty),其中 f(Tx,Ty) 是一个对称的 2 变量映射。在本文中,我们引入了两个新的基于温度的指数,它们分别被命名为还原互积连接温度(RRPT)指数和几何算术温度(GAT)指数。通过将这些指数用于苯类烃类总π电子能 Eπ(β) 的结构-性质建模,研究了它们的预测潜力。为了验证统计推论,我们选择了较低的 30 种 BH 作为测试分子,因为它们的 Eπ(β)实验数据也是公开的。首先,我们采用基于计算机的计算方法来计算 30 个低等 BH 的温度指数。利用这些黑洞的 Eπ 实验数据,我们提出了一些 QPSR 模型。我们的统计分析表明,最有效的回归模型实际上是线性的。我们的统计分析表明,RRPT 和 GAT 在关联黑体 Eπ 方面的表现优于现有的所有温度指数。这些结果表明,它们可进一步用于 QSPR 建模。重要的是,我们的研究有助于抵制图形指数的扩散。
{"title":"Comparative analysis of temperature-based graphical indices for correlating the total π-electron energy of benzenoid hydrocarbons","authors":"Sakander Hayat, Jia-Bao Liu","doi":"10.1142/s021797922550047x","DOIUrl":"https://doi.org/10.1142/s021797922550047x","url":null,"abstract":"<p>In a graph <span><math altimg=\"eq-00002.gif\" display=\"inline\" overflow=\"scroll\"><mi>G</mi><mo>=</mo><mo stretchy=\"false\">(</mo><mi>V</mi><mo>,</mo><mi>E</mi><mo stretchy=\"false\">)</mo></math></span><span></span>, the temperature <span><math altimg=\"eq-00003.gif\" display=\"inline\" overflow=\"scroll\"><msub><mrow><mi>T</mi></mrow><mrow><mi>x</mi></mrow></msub></math></span><span></span> of a vertex <span><math altimg=\"eq-00004.gif\" display=\"inline\" overflow=\"scroll\"><mi>x</mi><mo>∈</mo><mi>V</mi></math></span><span></span> is defined as <span><math altimg=\"eq-00005.gif\" display=\"inline\" overflow=\"scroll\"><msub><mrow><mi>T</mi></mrow><mrow><mi>x</mi></mrow></msub><mo>=</mo><msub><mrow><mi>d</mi></mrow><mrow><mi>x</mi></mrow></msub><mo stretchy=\"false\">/</mo><mi>n</mi><mo>−</mo><msub><mrow><mi>d</mi></mrow><mrow><mi>x</mi></mrow></msub></math></span><span></span>, where <i>n</i> is the order of <i>G</i> and <span><math altimg=\"eq-00006.gif\" display=\"inline\" overflow=\"scroll\"><msub><mrow><mi>d</mi></mrow><mrow><mi>x</mi></mrow></msub></math></span><span></span> is the valency/degree of <i>x</i>. A topological/graphical index <span><math altimg=\"eq-00007.gif\" display=\"inline\" overflow=\"scroll\"><mstyle><mtext mathvariant=\"normal\">GI</mtext></mstyle></math></span><span></span> is a map <span><math altimg=\"eq-00008.gif\" display=\"inline\" overflow=\"scroll\"><mstyle><mtext mathvariant=\"normal\">GI</mtext></mstyle><mo>:</mo><mo>∑</mo><mo>→</mo><mi>ℝ</mi></math></span><span></span>, where ∑ (respectively, <span><math altimg=\"eq-00009.gif\" display=\"inline\" overflow=\"scroll\"><mi>ℝ</mi></math></span><span></span>) is the set of simple connected graphs (respectively, real numbers). Graphical indices are employed in quantitative structure-property relationship (QSPR) modeling to predict physicochemical/thermodynamic/biological characteristics of a compound. A temperature-based graphical index of a chemical graph <i>G</i> is defined as <span><math altimg=\"eq-00010.gif\" display=\"inline\" overflow=\"scroll\"><msub><mrow><mstyle><mtext mathvariant=\"normal\">GI</mtext></mstyle></mrow><mrow><mi>T</mi></mrow></msub><mo>:</mo><mo>=</mo><msub><mrow><mo>∑</mo></mrow><mrow><mstyle><mtext mathvariant=\"normal\">edges</mtext></mstyle></mrow></msub><mi>f</mi><mo stretchy=\"false\">(</mo><msub><mrow><mi>T</mi></mrow><mrow><mi>x</mi></mrow></msub><mo>,</mo><msub><mrow><mi>T</mi></mrow><mrow><mi>y</mi></mrow></msub><mo stretchy=\"false\">)</mo></math></span><span></span>, where <span><math altimg=\"eq-00011.gif\" display=\"inline\" overflow=\"scroll\"><mi>f</mi><mo stretchy=\"false\">(</mo><msub><mrow><mi>T</mi></mrow><mrow><mi>x</mi></mrow></msub><mo>,</mo><msub><mrow><mi>T</mi></mrow><mrow><mi>y</mi></mrow></msub><mo stretchy=\"false\">)</mo></math></span><span></span> is a symmetric 2-variable map. In this paper, we introduce two new novel temperature-based indices named as the reduced reciprocal product-connectivity temperature (<span><math altimg=\"eq-00012.gif\" display=\"inline\" overflow=\"scroll\"><m","PeriodicalId":14108,"journal":{"name":"International Journal of Modern Physics B","volume":"46 1","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140303369","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-03-25DOI: 10.1142/s021797922550050x
Nur Anggita Sari, Yosephine Novita Apriati, Ari Dwi Nugraheni, Sholihun
A computational study was conducted using the density functional theory (DFT) method to determine the energy stability of a system composed of deoxyribonucleic acid/ribonucleic acid (DNA/RNA) nucleobase molecules on Fullerene C as a potential gene delivery system. The feasibility of the system for gene delivery and nanomedicine applications was assessed by examining the strong geometric bonds formed between Adenine, Cytosine, Guanine, Thymine, and Uracil nucleobases and CSi molecules in close proximity to Fullerene. The bonding affinities of each nucleobase with Fullerene were observed to follow the order Uracil > Guanine > Cytosine > Thymine > Adenine. Furthermore, calculations of adsorption and formation energies were performed to determine the most stable configuration within the Fullerene structure. Guanine demonstrated the highest stability, indicating its potential as an efficient carrier for the delivery of guanine-based genetic material into cells. Additionally, the Fullerene surface exhibited a high propensity for Cytosine adherence, as evidenced by the lowest adsorption energy observed for the interaction between Cytosine and Fullerene. The potential application of Si-doped Fullerene C60 as a gene delivery system was highlighted, based on the strong interactions observed with DNA/RNA nucleobase molecules. These valuable insights will contribute to the development of efficient gene delivery strategies and offer promising prospects for advancing gene therapy and nanomedicine.
{"title":"Adsorption and formation energies of nucleobase–Fullerene: A first-principles simulation","authors":"Nur Anggita Sari, Yosephine Novita Apriati, Ari Dwi Nugraheni, Sholihun","doi":"10.1142/s021797922550050x","DOIUrl":"https://doi.org/10.1142/s021797922550050x","url":null,"abstract":"<p>A computational study was conducted using the density functional theory (DFT) method to determine the energy stability of a system composed of deoxyribonucleic acid/ribonucleic acid (DNA/RNA) nucleobase molecules on Fullerene C<span><math altimg=\"eq-00001.gif\" display=\"inline\" overflow=\"scroll\"><msub><mrow></mrow><mrow><mn>6</mn><mn>0</mn></mrow></msub></math></span><span></span> as a potential gene delivery system. The feasibility of the system for gene delivery and nanomedicine applications was assessed by examining the strong geometric bonds formed between Adenine, Cytosine, Guanine, Thymine, and Uracil nucleobases and C<span><math altimg=\"eq-00002.gif\" display=\"inline\" overflow=\"scroll\"><msub><mrow></mrow><mrow><mn>5</mn><mn>9</mn></mrow></msub></math></span><span></span>Si molecules in close proximity to Fullerene. The bonding affinities of each nucleobase with Fullerene were observed to follow the order Uracil > Guanine > Cytosine > Thymine > Adenine. Furthermore, calculations of adsorption and formation energies were performed to determine the most stable configuration within the Fullerene structure. Guanine demonstrated the highest stability, indicating its potential as an efficient carrier for the delivery of guanine-based genetic material into cells. Additionally, the Fullerene surface exhibited a high propensity for Cytosine adherence, as evidenced by the lowest adsorption energy observed for the interaction between Cytosine and Fullerene. The potential application of Si-doped Fullerene C60 as a gene delivery system was highlighted, based on the strong interactions observed with DNA/RNA nucleobase molecules. These valuable insights will contribute to the development of efficient gene delivery strategies and offer promising prospects for advancing gene therapy and nanomedicine.</p>","PeriodicalId":14108,"journal":{"name":"International Journal of Modern Physics B","volume":"11 1","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140301222","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-03-23DOI: 10.1142/s0217979225500407
Ruoxue Zhang, Zefang Li, Yukai An
Two-dimensional heterostructures based on transition metal dichalcogenides (TMDs) exhibit broad application prospects in valleytronics due to the space-reversal symmetry breaking and strong spin–orbit coupling. In this work, the electronic structure, magnetic anisotropy and valley polarization of 2H–WSSe/VN van der Waals heterostructure under various interlayer spacings, magnetic angle and in-plane strain are investigated in detail by first-principles calculations. The stacked configuration of Se-C2-1 with most stable structure shows the largest valley polarization of 386.5meV. By adjusting the interlayer spacing of heterostructure, the largest valley polarization of 702.7meV appears in Se-C2-1 stacked configuration with interlayer spacing of 2.24 Å. The magnetic angle exhibits significant effects on valley polarization and magnetic anisotropy of 2H–WSSe/VN heterostructures. The stability and valley polarization of 2H–WSSe/VN heterostructure decrease after the in-plane biaxial strain is applied. The large and tunable valley polarization as well as magnetic anisotropy in the 2H–WSSe/VN heterostructures make it potential applications in valleytronic devices.
{"title":"Prediction of large spin-valley polarization in the Janus 2H–WSSe monolayer on VN magnetic substrate","authors":"Ruoxue Zhang, Zefang Li, Yukai An","doi":"10.1142/s0217979225500407","DOIUrl":"https://doi.org/10.1142/s0217979225500407","url":null,"abstract":"<p>Two-dimensional heterostructures based on transition metal dichalcogenides (TMDs) exhibit broad application prospects in valleytronics due to the space-reversal symmetry breaking and strong spin–orbit coupling. In this work, the electronic structure, magnetic anisotropy and valley polarization of 2H–WSSe/VN van der Waals heterostructure under various interlayer spacings, magnetic angle and in-plane strain are investigated in detail by first-principles calculations. The stacked configuration of Se-C2-1 with most stable structure shows the largest valley polarization of 386.5<span><math altimg=\"eq-00001.gif\" display=\"inline\" overflow=\"scroll\"><mspace width=\".17em\"></mspace></math></span><span></span>meV. By adjusting the interlayer spacing of heterostructure, the largest valley polarization of 702.7<span><math altimg=\"eq-00002.gif\" display=\"inline\" overflow=\"scroll\"><mspace width=\".17em\"></mspace></math></span><span></span>meV appears in Se-C2-1 stacked configuration with interlayer spacing of 2.24 Å. The magnetic angle <span><math altimg=\"eq-00003.gif\" display=\"inline\" overflow=\"scroll\"><mi>θ</mi></math></span><span></span> exhibits significant effects on valley polarization and magnetic anisotropy of 2H–WSSe/VN heterostructures. The stability and valley polarization of 2H–WSSe/VN heterostructure decrease after the in-plane biaxial strain is applied. The large and tunable valley polarization as well as magnetic anisotropy in the 2H–WSSe/VN heterostructures make it potential applications in valleytronic devices.</p>","PeriodicalId":14108,"journal":{"name":"International Journal of Modern Physics B","volume":"18 1","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140301075","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-03-23DOI: 10.1142/s0217979225400041
Syed Wajeeh-ul-Hassan, Mujtaba Arif, Muhammad Abdul Basit, Romana Basit, Muhammad Nauman Aslam
Many projectiles tend to spin about their longitudinal axis while progressing in the forward direction. It helps in providing stability and a reference direction for guidance during their run. Many different projectiles employ a supersonic convergent-divergent nozzle to produce thrust for their forward motion; hence, the nozzle and overall whole propulsion system tend to spin about its axis of rotation. The main aim of this study is to observe the effect of spin on the nozzle. In this research, a converging bell-shaped diverging nozzle is numerically designed using a method of characteristics (MOC) for exit Mach number 3.21. Viscous simulations are performed for both two- and three-dimensional cases. The analysis is then performed with nozzle spinning about its axis of symmetry with a constant angular velocity of 10 revolutions per second. The analysis is repeated for the value of constant angular velocities to be 15 and 20 revolutions per second, and the behavior of flow with increasing angular velocity is examined. It has been observed that the exit Mach number and velocity decrease due to the radial protrusion of the boundary layer, and it has a negative impact on the performance of the nozzle. Moreover, the decrease of exit Mach number is in direct relation to increasing angular velocity.
{"title":"Numerical solution of steady nonlinear differential equations for compressible flow through a spinning convergent divergent nozzle","authors":"Syed Wajeeh-ul-Hassan, Mujtaba Arif, Muhammad Abdul Basit, Romana Basit, Muhammad Nauman Aslam","doi":"10.1142/s0217979225400041","DOIUrl":"https://doi.org/10.1142/s0217979225400041","url":null,"abstract":"<p>Many projectiles tend to spin about their longitudinal axis while progressing in the forward direction. It helps in providing stability and a reference direction for guidance during their run. Many different projectiles employ a supersonic convergent-divergent nozzle to produce thrust for their forward motion; hence, the nozzle and overall whole propulsion system tend to spin about its axis of rotation. The main aim of this study is to observe the effect of spin on the nozzle. In this research, a converging bell-shaped diverging nozzle is numerically designed using a method of characteristics (MOC) for exit Mach number 3.21. Viscous simulations are performed for both two- and three-dimensional cases. The analysis is then performed with nozzle spinning about its axis of symmetry with a constant angular velocity of 10 revolutions per second. The analysis is repeated for the value of constant angular velocities to be 15 and 20 revolutions per second, and the behavior of flow with increasing angular velocity is examined. It has been observed that the exit Mach number and velocity decrease due to the radial protrusion of the boundary layer, and it has a negative impact on the performance of the nozzle. Moreover, the decrease of exit Mach number is in direct relation to increasing angular velocity.</p>","PeriodicalId":14108,"journal":{"name":"International Journal of Modern Physics B","volume":"43 1","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140301129","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-03-23DOI: 10.1142/s0217979225500390
Zhennan Yang, Chunqiu Wei, Yan Zhang, Yu Bai, Qiao Wang, Chunyan Liu, Muhammad Ramzan
This paper focuses on the heat and mass transfer characteristics of a steady laminar planar jet flow of a Maxwell-power-law (MPL) fluid. MPL is a renowned fluid model with shear thinning and viscoelastic characteristics that can accurately exhibit the rheological features of polymer liquids. In the envisioned study, the MPL constitutive equation is introduced based on an experiment utilizing the Xanthan gum solution. The heat and mass equations are supported by the Cattaneo–Christov double diffusion (CCDD) concept with unique characteristics of thermal conductivity, mass diffusion, and chemical reaction. Thermal conductivity and mass diffusion coefficient are considered to be velocity gradient-dependent. The problem is addressed numerically by the bvp4c method in Matlab after applying the similarity transformations to the governing equations. The impacts of related parameters on velocity, temperature, and concentration are analyzed. Results show that an upsurge in the power-law index hinders momentum, energy, and mass transmission. An interesting phenomenon is that the variation in relaxation time can hinder or promote the heat and mass transfer of a Maxwell-power-law fluid jet before or after the intersection point, respectively. The study can provide a theoretical reference for engineering applications of jets.
{"title":"Heat and mass transfer analysis of a Maxwell-power-law fluid in a laminar planar jet flow with Cattaneo–Christov double diffusion theory","authors":"Zhennan Yang, Chunqiu Wei, Yan Zhang, Yu Bai, Qiao Wang, Chunyan Liu, Muhammad Ramzan","doi":"10.1142/s0217979225500390","DOIUrl":"https://doi.org/10.1142/s0217979225500390","url":null,"abstract":"<p>This paper focuses on the heat and mass transfer characteristics of a steady laminar planar jet flow of a Maxwell-power-law (MPL) fluid. MPL is a renowned fluid model with shear thinning and viscoelastic characteristics that can accurately exhibit the rheological features of polymer liquids. In the envisioned study, the MPL constitutive equation is introduced based on an experiment utilizing the Xanthan gum solution. The heat and mass equations are supported by the Cattaneo–Christov double diffusion (CCDD) concept with unique characteristics of thermal conductivity, mass diffusion, and chemical reaction. Thermal conductivity and mass diffusion coefficient are considered to be velocity gradient-dependent. The problem is addressed numerically by the bvp4c method in Matlab after applying the similarity transformations to the governing equations. The impacts of related parameters on velocity, temperature, and concentration are analyzed. Results show that an upsurge in the power-law index hinders momentum, energy, and mass transmission. An interesting phenomenon is that the variation in relaxation time can hinder or promote the heat and mass transfer of a Maxwell-power-law fluid jet before or after the intersection point, respectively. The study can provide a theoretical reference for engineering applications of jets.</p>","PeriodicalId":14108,"journal":{"name":"International Journal of Modern Physics B","volume":"45 1","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140202810","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}