Van Der Waals
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2022 ◽  
Vol 142 ◽  
pp. 106472
Author(s):  
Mohamed Ait Tamerd ◽  
Adil Marjaoui ◽  
Achraf El Kasmi ◽  
Mhamed Assebban ◽  
Mustapha Diani ◽  
...  

2022 ◽  
Vol 12 (1) ◽  
Author(s):  
Md. Sherajul Islam ◽  
Imon Mia ◽  
A. S. M. Jannatul Islam ◽  
Catherine Stampfl ◽  
Jeongwon Park

AbstractGraphene based two-dimensional (2D) van der Waals (vdW) materials have attracted enormous attention because of their extraordinary physical properties. In this study, we explore the temperature and interlayer coupling induced thermal transport across the graphene/2D-SiC vdW interface using non-equilibrium molecular dynamics and transient pump probe methods. We find that the in-plane thermal conductivity κ deviates slightly from the 1/T law at high temperatures. A tunable κ is found with the variation of the interlayer coupling strength χ. The interlayer thermal resistance R across graphene/2D-SiC interface reaches 2.71 $$\times$$ × 10–7$${\text{Km}}^{2} /{\text{W}}$$ Km 2 / W at room temperature and χ = 1, and it reduces steadily with the elevation of system temperature and χ, demonstrating around 41% and 56% reduction with increasing temperature to 700 K and a χ of 25, respectively. We also elucidate the heat transport mechanism by estimating the in-plane and out-of-plane phonon modes. Higher phonon propagation possibility and Umklapp scattering across the interface at high temperatures and increased χ lead to the significant reduction of R. This work unveils the mechanism of heat transfer and interface thermal conductance engineering across the graphene/2D-SiC vdW heterostructure.


2022 ◽  
Vol 0 (0) ◽  
Author(s):  
Shobhit Kumar Srivastava ◽  
Rahul Kumar Chaturvedi ◽  
Lal Pratap Singh

Abstract This article concerns the study of various parameter effects on the propagation of weak discontinuities by using the method of characteristics. Analytical solutions of the quasi-linear system of hyperbolic partial differential equations (PDEs) are obtained and examined the evolutionary behavior of shock in the characteristic plane. The general behavior of solutions to the Bernoulli equation, which determines the evolution of weak discontinuity in a nonlinear system, is studied in detail. Also, we discuss the formation and distortion of compressive and expansive discontinuities under the van der Waals parameter effect and small particles for planar and cylindrical symmetric flow. The comparison between planar flow and cylindrical symmetric flow is studied under the influence of nonidealness and mass fraction of dust particles. It is found that the compressive waves become shock after a certain lapse of time. The medium considered here is the mixture of van der Waals gas with small dust particles.


2022 ◽  
pp. 2110027
Author(s):  
Carla Boix‐Constant ◽  
Víctor García‐López ◽  
Efrén Navarro‐Moratalla ◽  
Miguel Clemente‐León ◽  
José Luis Zafra ◽  
...  

2022 ◽  
Vol 12 (1) ◽  
Author(s):  
Yichen Jin ◽  
Mouhui Yan ◽  
Tomislav Kremer ◽  
Elena Voloshina ◽  
Yuriy Dedkov

AbstractA broad family of the nowadays studied low-dimensional systems, including 2D materials, demonstrate many fascinating properties, which however depend on the atomic composition as well as on the system dimensionality. Therefore, the studies of the electronic correlation effects in the new 2D materials is of paramount importance for the understanding of their transport, optical and catalytic properties. Here, by means of electron spectroscopy methods in combination with density functional theory calculations we investigate the electronic structure of a new layered van der Waals $$\hbox {FePX}_3$$ FePX 3 (X: S, Se) materials. Using systematic resonant photoelectron spectroscopy studies we observed strong resonant behavior for the peaks associated with the $$3d^{n-1}$$ 3 d n - 1 final state at low binding energies for these materials. Such observations clearly assign $$\hbox {FePX}_3$$ FePX 3 to the class of Mott–Hubbard type insulators for which the top of the valence band is formed by the hybrid Fe-S/Se electronic states. These observations are important for the deep understanding of this new class of materials and draw perspectives for their further applications in different application areas, like (opto)spintronics and catalysis.


Molecules ◽  
2022 ◽  
Vol 27 (2) ◽  
pp. 495
Author(s):  
Justyna Krupa ◽  
Maria Wierzejewska ◽  
Jan Lundell

Weak complexes of isocyanic acid (HNCO) with nitrogen were studied computationally employing MP2, B2PLYPD3 and B3LYPD3 methods and experimentally by FTIR matrix isolation technique. The results show that HNCO interacts specifically with N2. For the 1:1 stoichiometry, three stable minima were located on the potential energy surface. The most stable of them involves a weak, almost linear hydrogen bond from the NH group of the acid molecule to nitrogen molecule lone pair. Two other structures are bound by van der Waals interactions of N⋯N and C⋯N types. The 1:2 and 2:1 HNCO complexes with nitrogen were computationally tracked as well. Similar types of interactions as in the 1:1 complexes were found in the case of the higher stoichiometry complexes. Analysis of the HNCO/N2/Ar spectra after deposition indicates that the 1:1 hydrogen-bonded complex is prevalent in argon matrices with a small amount of the van der Waals structures also present. Upon annealing, complexes of the 1:2 and 2:1 stoichiometry were detected as well.


Author(s):  
Yurina Aoyama ◽  
Naoko Sato ◽  
Akiko Toyotama ◽  
Tohru Okuzono ◽  
Junpei Yamanaka

2022 ◽  
Author(s):  
Du Xiang ◽  
Yi Cao ◽  
Kun Wang ◽  
Zichao Han ◽  
Tao Liu ◽  
...  

Abstract Two-dimensional (2D) interface plays a predominate role in determining the performance of a device that is configured as a van der Waals heterostructure (vdWH). Intensive efforts have been devoted to suppressing the emergence of interfacial states during vdWH stacking process, which facilitates the charge interaction and transfer between the heterostructure layers. However, the effective generation and modulation of the vdWH interfacial states could give rise to a new design and architecture of 2D functional devices. Here, we report a 2D non-volatile vdWH memory device enabled by the artificially created interfacial states between hexagonal boron nitride (hBN) and molybdenum ditelluride (MoTe2). The memory originates from the microscopically coupled optical and electrical responses of the vdWH, with the high reliability reflected by its long data retention time over 10^4 s and large write-erase cyclic number exceeding 100. Moreover, the storage currents in the memory can be precisely controlled by the writing and erasing gates, demonstrating the tunability of its storage states. The vdWH memory also exhibits excellent robustness with wide temperature endurance window from 100 K to 380 K, illustrating its potential application in harsh environment. Our findings promise interfacial-states engineering as a powerful approach to realize high performance vdWH memory device, which opens up new opportunities for its application in 2D electronics and optoelectronics.


Author(s):  
Hidekazu Kurebayashi ◽  
Jose H. Garcia ◽  
Safe Khan ◽  
Jairo Sinova ◽  
Stephan Roche

2022 ◽  
Vol 2 (1) ◽  
pp. 19
Author(s):  
I Made Harimbawa Putra ◽  
I Putu Ari Anggara Catur Pratama ◽  
Komang Dian Aditya Putra ◽  
G. A. Desya Pradnyaswari ◽  
Ni Putu Linda Laksmiani

HER-2 overexpression is present in approximately 20% of breast cancer. This research aims to study the interactions of α-humulene to HER-2 protein by using in silico molecular docking. The experiment was carried out by HER-2 protein preparation (PDB ID 3PP0), docking validation, α-humulene optimization, and α-humulene docking. The results showed that α-humulene had binding energy of -7.50 kcal/mol, Van der Waals binding energy of -7.48 kcal/mol, and electrostatic energy of -0.02 kcal/mol. α-Humulene is potential as anti-breast cancer towards HER-2 in silico.


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