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Molecular dynamics simulations of CBD and THC with a DPPC / DPPG monolayer membrane: Comparative study with morphine and lidocaine DPPC/DPPG单层膜对CBD和THC的分子动力学模拟：与吗啡和利多卡因的比较研究
IF 1.7 4区 物理与天体物理
Revista Mexicana De Fisica Pub Date : 2023-01-03 DOI: 10.31349/revmexfis.69.011401
Gonzalo Rafael Vargas Castañeda, J. Gonzalez, G. Espinosa
{"title":"Molecular dynamics simulations of CBD and THC with a DPPC / DPPG monolayer membrane: Comparative study with morphine and lidocaine","authors":"Gonzalo Rafael Vargas Castañeda, J. Gonzalez, G. Espinosa","doi":"10.31349/revmexfis.69.011401","DOIUrl":"https://doi.org/10.31349/revmexfis.69.011401","url":null,"abstract":"In recent years, the discussion about using marijuana to treat some specific diseases has been the reason for several studies to determine how Cannabis could affect or benefit the human body, such as chronic pain. However, the legal status of marijuana in different parts of the world remains a problem when conducting experiments for academic purposes. In this way, algorithms based on molecular dynamics are of great help to study the change in the physical properties of membranes, which is our first defense barrier, in the presence of external agents. Here we used equilibrium molecular dynamics to study the interactions of a DPPC/DPPG monolayer membrane with CBD and THC, these two molecules being one of the main components of Cannabis, and compare the interactions with morphine and lidocaine which are drugs with well-known anesthetic properties. We also used the umbrella sampling method to determine the variations of the potential of mean forces as every single drug crosses the membrane obtaining an approximation of the hydration free energy, we obtained a value of 57 kJ mol-1 for CBD and 5 kJ mol-1 for THC; values reported for the first time using molecular dynamics.","PeriodicalId":21538,"journal":{"name":"Revista Mexicana De Fisica","volume":" ","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44923562","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}
引用次数: 0
Classical and quantum dynamics of over-damped non linear systems 过阻尼非线性系统的经典和量子动力学
IF 1.7 4区 物理与天体物理
Revista Mexicana De Fisica Pub Date : 2023-01-03 DOI: 10.31349/revmexfis.69.010701
Gabriel González Contreras
{"title":"Classical and quantum dynamics of over-damped non linear systems","authors":"Gabriel González Contreras","doi":"10.31349/revmexfis.69.010701","DOIUrl":"https://doi.org/10.31349/revmexfis.69.010701","url":null,"abstract":"Overdamping is a regime in which friction is sufficiently large that the motion either decays to its equilibrium position or it crosses the equilibrium position exactly once before returning monotonically towards the equilibrium position. The phenomena of overdamping has been studied classically and quantum mechanically only for the case of the linear damped harmonic oscillator. Here we study the classical and quantum dynamics of a family of over-damped non linear systems. The main objective of this paper is to find a Lagrangian and Hamiltonian framework to study over-damped non linear systems and to show that a quantum mechanical description can be developed in the momentum representation. Our results reduce to the well known solution of the linear damped harmonic oscillator when the non linear part is set to zero.","PeriodicalId":21538,"journal":{"name":"Revista Mexicana De Fisica","volume":" ","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43424789","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}
引用次数: 1
Operator associated to the index of degeneration of Landau’s levels 与朗道水平退化指数相关的算子
IF 1.7 4区 物理与天体物理
Revista Mexicana De Fisica Pub Date : 2023-01-03 DOI: 10.31349/revmexfis.69.010502
Jorge A. Lizarraga, Gustavo López Velázquez
{"title":"Operator associated to the index of degeneration of Landau’s levels","authors":"Jorge A. Lizarraga, Gustavo López Velázquez","doi":"10.31349/revmexfis.69.010502","DOIUrl":"https://doi.org/10.31349/revmexfis.69.010502","url":null,"abstract":"We determine the operators associated to the index of degeneration of Landau's levels for the Landau's gauge and symmetric gauge of the magnetic field, with the non separable eigenvalue solution obtained for a charged particle in a flat box under a magnetic field perpendicular to flat motion.","PeriodicalId":21538,"journal":{"name":"Revista Mexicana De Fisica","volume":" ","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45143870","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}
引用次数: 0
Asymmetry in particle transport in slightly non-homogeneously doped silicon layers in low injection regime and quasi-neutrality condition 低注入和准中性条件下微非均匀掺杂硅层中粒子输运的不对称性
IF 1.7 4区 物理与天体物理
Revista Mexicana De Fisica Pub Date : 2023-01-03 DOI: 10.31349/revmexfis.69.011702
Víctor Hernández, F. Vázquez
{"title":"Asymmetry in particle transport in slightly non-homogeneously doped silicon layers in low injection regime and quasi-neutrality condition","authors":"Víctor Hernández, F. Vázquez","doi":"10.31349/revmexfis.69.011702","DOIUrl":"https://doi.org/10.31349/revmexfis.69.011702","url":null,"abstract":"In this work a 1D slightly doped n-type Silicon layer is considered. Irreversible thermodynamics transport equations are used to obtain the spatial particle distribution in isothermal stationary state. The excess particle transport is studied in low injection regime and quasineutrality condition. The material is subjected to Dirichlet-Neumann (N-D) conditions at the boundaries. We wonder if an asymmetry of the particle flux exists when the boundary conditions are inverted. We find that the asymmetry does exist and a rectification factor may reach the value 0.35. We conclude that particle flux rectification seems to be featuring the particle transport in slightly non-homogeneously doped semiconductor when the excess hole concentration is smaller than the equilibrium hole concentration","PeriodicalId":21538,"journal":{"name":"Revista Mexicana De Fisica","volume":" ","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42509121","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}
引用次数: 0
Optical gain and threshold current density of strained wurtzite GaN/AlGaN quantum dot lasers 应变纤锌矿GaN/AlGaN量子点激光器的光增益和阈值电流密度
IF 1.7 4区 物理与天体物理
Revista Mexicana De Fisica Pub Date : 2023-01-03 DOI: 10.31349/revmexfis.69.010503
H. Bouchenafa, B. Benichou
{"title":"Optical gain and threshold current density of strained wurtzite GaN/AlGaN quantum dot lasers","authors":"H. Bouchenafa, B. Benichou","doi":"10.31349/revmexfis.69.010503","DOIUrl":"https://doi.org/10.31349/revmexfis.69.010503","url":null,"abstract":"In this work, the influences of biaxial compressive and tensile strains on optical gain and threshold current density are investigated theoretically as a function of the side lengths of the quantum box in the GaN/Al0.2Ga0.8N structure by using a model based on the density matrix theory of semiconductor lasers with relaxation broadening. For various side lengths of the quantum box, we compare the spectra gain curves of compressive, tensile-strained, and unstrained structures of the GaN/Al0.2Ga0.8N cubic quantum-dot (QD) laser. The dependence of peak optical gain on carrier density and the modal gain on current density is plotted too for all cases. The results reveal that many enhancements can be made to the laser structure by introducing -0.5% compressive strain: a higher value of optical gain of 18421 cm-1  at  L=60A, a lower value of transparency of carrier density of Ntr=0.13*10¨¨19 cm-3and transparency current density of Jtr=26.9 A/cm  and a lower threshold current density of Jth= 78.87 A/cm2  at L=100 A.","PeriodicalId":21538,"journal":{"name":"Revista Mexicana De Fisica","volume":" ","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41900051","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}
引用次数: 0
Structural and morphological study of Mn, Zn and Zr freeze-dried transition metal acetates Mn、Zn和Zr冻干过渡金属醋酸盐的结构和形态研究
IF 1.7 4区 物理与天体物理
Revista Mexicana De Fisica Pub Date : 2023-01-03 DOI: 10.31349/revmexfis.69.011001
A. C. Oliveira de Souza, L. F. da Silva Tupan, A. Thyago Jensen, A. Paesano Junior
{"title":"Structural and morphological study of Mn, Zn and Zr freeze-dried transition metal acetates","authors":"A. C. Oliveira de Souza, L. F. da Silva Tupan, A. Thyago Jensen, A. Paesano Junior","doi":"10.31349/revmexfis.69.011001","DOIUrl":"https://doi.org/10.31349/revmexfis.69.011001","url":null,"abstract":"Manganese (II) acetates tetrahydrate, zinc dihydrate and anhydrous zirconium, processed by freeze-drying, were heat-treated in free atmosphere at different temperatures and times, generating the main oxides of these metals. These acetates were structurally characterized by scanning electron microscopy (SEM), thermogravimetry (TG), differential scanning calorimetry (DSC) and, along with all the oxides generated, by X-ray diffraction (XRD). Calculations obtained from TG data showed that manganese acetate lost two waters after freeze-drying, also confirmed by X-ray data and that the same phenomenon may be occurring for zinc acetate. The results indicate that exothermic events occurred at lower temperatures for freeze-dried acetates, which may be related to the high surface area of the material, and consequent greater reactivity. The total decomposition temperatures of the acetates in the ZnO and ZrO2 semiconducting oxides and the manganese oxides Mn2O3 and Me3O4, with excellent crystallization, were obtained.","PeriodicalId":21538,"journal":{"name":"Revista Mexicana De Fisica","volume":" ","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46417070","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}
引用次数: 0
Phase stability, mechanical, electronic, magnetic and thermodynamic properties of the Pd2PrX(X=Cl, F) compounds: An Ab-initio study Pd2PrX（X=Cl，F）化合物的相稳定性、机械、电子、磁性和热力学性质：从头算研究
IF 1.7 4区 物理与天体物理
Revista Mexicana De Fisica Pub Date : 2023-01-03 DOI: 10.31349/revmexfis.69.011003
Saadiya Benatmane, M. Affane, Y. Bouali, B. Bouadjemi, S. Cherid, W. Benstaali
{"title":"Phase stability, mechanical, electronic, magnetic and thermodynamic properties of the Pd2PrX(X=Cl, F) compounds: An Ab-initio study","authors":"Saadiya Benatmane, M. Affane, Y. Bouali, B. Bouadjemi, S. Cherid, W. Benstaali","doi":"10.31349/revmexfis.69.011003","DOIUrl":"https://doi.org/10.31349/revmexfis.69.011003","url":null,"abstract":"Many of the known examples of half-metallic ferromagnets HMF are oxides, sulfides, or Heusler alloys have attracted some interest for their potential use in spintronics. In order to achieve such understanding we have performed an ab-initio calculations with spin polarization using plane-wave pseudo potential technique based on the density-functional theory (DFT), the exchange-correlation potential was treated with the generalized gradient approximation (PBE-GGA), whereas for the treatment of on-site electron-electron correlations the PBE-GGA+U approximation (where U is the Hubbard Coulomb energy term) are applied for the calculation of the structural, electronic, elastic and magnetic properties of Pd2PrX (X=Cl, F). The results showed that for Pd2PrCl and Pd2PrF, Hg2CuTi-type structure is energetically more stable than Cu2MnAl-type structure at the equilibrium volume. Electronically, Pd2PrCl and Pd2PrF exhibit half-metallicity with small band gaps of 0.06 and 0.25eV respectively with GGA-PBE+U in the spin-down channels whereas spin-up channels are conducting. The calculated total magnetic moment of 2.00 μB per formula unit is very close to integer value and agree well with the Slater-Pauling rules ( Mtot=34-Ztot), where the magnetic moment is basically carried by Pr atoms. However, the elastic properties show that Pd2PrX (X=Cl, F) compounds are ductile and anisotropic according to the analysis of B/G and Cauchy’s pressure. The Thermodynamic properties were also analyzed using the quasi-harmonic Debye model. Both the compounds are found structurally stable.","PeriodicalId":21538,"journal":{"name":"Revista Mexicana De Fisica","volume":" ","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47017577","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}
引用次数: 0
Probing the effect of different exchange-correlation functionals on the optoelectronic features of chalcogenide compound Ag2O 探讨不同交换相关泛函对硫族化合物Ag2O光电特性的影响
IF 1.7 4区 物理与天体物理
Revista Mexicana De Fisica Pub Date : 2023-01-03 DOI: 10.31349/revmexfis.69.011004
Hemza Mancer, M. Caid, H. Rached, Zakiya Nakoul, D. Rached
{"title":"Probing the effect of different exchange-correlation functionals on the optoelectronic features of chalcogenide compound Ag2O","authors":"Hemza Mancer, M. Caid, H. Rached, Zakiya Nakoul, D. Rached","doi":"10.31349/revmexfis.69.011004","DOIUrl":"https://doi.org/10.31349/revmexfis.69.011004","url":null,"abstract":"The primary goal of this study is to investigate the effect of different exchange-correlation functionals on the optoelectronic and elastic properties of the Ag2O chalcogenide compound. For the electronic structures and optical spectra, the Tran-Blaha modified Becke-Johnson approach combined with GGA and with GGA+U (mBJ-GGA-PBEsol and mBJ-GGA-PBEsol+U, respectively) was used. The available theoretical and experimental data for the bandgap energy were reported to determine whether there is a correlation with our results. The electronic structure revealed that our compound is a direct semiconductor at the R-symmetry point with a bandgap of 1.22 eV, which this value agrees well with the experimental values for the first time. The elastic constants were also evaluated using the IRelast package, which revealed that the compound was mechanically stable. Finally, the optical response was systematically studied, and it was found that Ag2O exhibited excellent optical efficiency.","PeriodicalId":21538,"journal":{"name":"Revista Mexicana De Fisica","volume":" ","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49389181","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}
引用次数: 2
Step potential and Ramsauer-Townsend effect in Wigner-Dunkl quantum mechanics Wigner-Dunkl量子力学中的阶跃势和Ramsauer-Townsend效应
IF 1.7 4区 物理与天体物理
Revista Mexicana De Fisica Pub Date : 2023-01-03 DOI: 10.31349/revmexfis.69.011201
Ali Askari, H. Hassanabadi, Won Sang Chung
{"title":"Step potential and Ramsauer-Townsend effect in Wigner-Dunkl quantum mechanics","authors":"Ali Askari, H. Hassanabadi, Won Sang Chung","doi":"10.31349/revmexfis.69.011201","DOIUrl":"https://doi.org/10.31349/revmexfis.69.011201","url":null,"abstract":"In this paper the continuity equation for Wigner-Dunkl-Schrodinger equation is studied. Some properties of ¨ ν-deformed functions related to Dunkl derivative are also studied. Based on these, the step potential and Ramsauer-Townsend effect are discussed in Wigner-Dunkl quantum mechanics","PeriodicalId":21538,"journal":{"name":"Revista Mexicana De Fisica","volume":" ","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47493292","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}
引用次数: 0
Characterization and physical property studies of Sn, Al doped and co-doped CdO thin films Sn、Al掺杂及共掺杂CdO薄膜的表征及物理性质研究
IF 1.7 4区 物理与天体物理
Revista Mexicana De Fisica Pub Date : 2023-01-03 DOI: 10.31349/revmexfis.69.011002
W. Azzaoui, M. Medles, K. Salim, A. Nakrela, A. Bouzidi, R. Miloua, M. Amroun, M. Khadraoui
{"title":"Characterization and physical property studies of Sn, Al doped and co-doped CdO thin films","authors":"W. Azzaoui, M. Medles, K. Salim, A. Nakrela, A. Bouzidi, R. Miloua, M. Amroun, M. Khadraoui","doi":"10.31349/revmexfis.69.011002","DOIUrl":"https://doi.org/10.31349/revmexfis.69.011002","url":null,"abstract":"TM (TM = Sn, Al) doped and co-doped CdO thin films were deposited by spray pyrolysis technique on glass substrate at temperature 350 ˚C. The effect of TM doping and co-doping on the structural, morphological, optical, and electrical properties of CdO thin films was investigated. The obtained films are crystallized in the cubic structure and oriented along the preferential (111) crystallographic plane. The average optical transmittance reaches 79% in the visible range for Sn doped CdO films and 74% for Al-Sn co-doped films. The gap values of the obtained samples are between 2.29 and 2.49 eV. All the deposited films exhibit n-type conductivity with a low electrical resistivity of 7.85.10-4 Ω.cm obtained for Al doped CdO films. \u0000 ","PeriodicalId":21538,"journal":{"name":"Revista Mexicana De Fisica","volume":" ","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45661129","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}
引用次数: 0
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