Journal of Molecular Modeling最新文献

{"title":"Computational study on the Maillard reactions of glucose and galactose with lysine","authors":"Yuzhen Li,&nbsp;Yunqing Wang,&nbsp;Zhenmin Liu,&nbsp;Chunping You","doi":"10.1007/s00894-024-06105-w","DOIUrl":"10.1007/s00894-024-06105-w","url":null,"abstract":"<div><h3>Context</h3><p>Milk has nutrient-rich but thermal sensitive matrix that undergoes varying degrees of Maillard reaction (MR) at heating conditions. The MR mainly occurs between lysine residues (Lys) and lactose composed of glucose (Glc) and galactose (Gal), which are abundantly sourced from dairy products. In the present study, the MRs of Glc and Gal with Lys at the initial and intermediate stages have been investigated theoretically using density functional theory (DFT) to simulate the gaseous and aqueous phases. Reaction mechanisms have been proposed, and relative energy changes of different steps were calculated according to the total mass balance. The calculations reveal that both <i>N</i>^α- and <i>N</i>^ε-amine groups of Lys can react with the carbonyl functional group of Glc and Gal with the similar potential energy profiles, and Gal is more reactive than Glc. However, the barrier in <i>N</i>^ε-channel is lower than in <i>N</i>^α-channel, indicating a faster reaction rate through the former channel compared with the latter. The 5-hydroxymethyl-2-furfural (HMF) and derivative are formed under 3-deoxysone route in the intermediate stage. The calculation results are helpful for proposing a reasonable MR mechanism and suggesting possible control methods of the MRs.</p><h3>Methods</h3><p>In this study, different levels of DFT calculations have been conducted to investigate the mechanisms and favorability of generating MR products in Glc-Lys and Gal-Lys models at initial and intermediate stages in the gaseous and aqueous conditions. In order to elucidate the molecular models from the perspectives of chemistry and geometry, DFT calculations were performed by the mean of B3LYP functional at basis sets of 6–311 +  + G (d, p) and 6–311 +  + G (2df, 2p) with optional solvation settings. To examine the solvation effect, the study further constructed models with solvent H₂O and calculated in wB97XD functional with 6–31 + G (d) basis set. All computations were carried out Gaussian 09 suite of quantum chemistry software.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142003311","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The effect of strain effect on WS2 monolayer as a potential delivery carrier for anti-myocardial infarction drug: First-principles study","authors":"Xiao Zhu,&nbsp;Qinghua Yang,&nbsp;Yanmin Zhao,&nbsp;Xiusheng Sheng,&nbsp;Liangzhong Zhang","doi":"10.1007/s00894-024-06111-y","DOIUrl":"10.1007/s00894-024-06111-y","url":null,"abstract":"&lt;div&gt;&lt;h3&gt;Context&lt;/h3&gt;&lt;p&gt;Myocardial infarction is one of the major health challenges. It is of great significance to develop potential delivery carriers for new anti-myocardial infarction drugs. In this paper, based on first-principles calculations, monolayer WS&lt;sub&gt;2&lt;/sub&gt; with excellent photoelectric properties was verified as a carrier for the anti-myocardial infarction drug amiodarone (AMD). Studies have shown that the WS&lt;sub&gt;2&lt;/sub&gt;-adsorbed AMD system (WS&lt;sub&gt;2&lt;/sub&gt;@AMD) maintains structural stability and produces an adsorption energy of—2.12 eV. Mulliken charge analysis shows that electrons are transferred from WS&lt;sub&gt;2&lt;/sub&gt; atoms to AMD atoms. Among them, C, N and O obtained the maximum values of 0.51,0.37 and 0.56 e electrons, respectively, while H and I lost the maximum values of 0.32 and 0.24 e electrons, respectively. The optical response of WS&lt;sub&gt;2&lt;/sub&gt; adsorbed AMD system is similar to that of WS&lt;sub&gt;2&lt;/sub&gt;. The light absorption coefficients of the two materials in the near ultraviolet region and the visible region can reach the order of 10&lt;sup&gt;5&lt;/sup&gt; cm&lt;sup&gt;−1&lt;/sup&gt; and 10&lt;sup&gt;4&lt;/sup&gt; cm&lt;sup&gt;−1&lt;/sup&gt;, and the strain makes the light absorption peak red-shifted. The feasibility of temperature-controlled release mechanism of WS&lt;sub&gt;2&lt;/sub&gt; as AMD carrier was discussed. This theoretical work helps to improve the performance of two-dimensional nanomaterials and make them better as drug delivery carriers to improve the therapeutic effect of myocardial infarction. These results indicate that the WS&lt;sub&gt;2&lt;/sub&gt; monolayer has potential applications in the development of drug delivery carriers.&lt;/p&gt;&lt;h3&gt;Methods&lt;/h3&gt;&lt;p&gt;In this study, based on first-principles calculations, the CASTEP simulation software package was used to study the structure and properties of materials. The interaction between electrons and ions is considered by using Ultrasoft pseudopotentials. In order to eliminate the spurious interaction between adjacent structures caused by periodic calculations, a vacuum space no less than 18 Å is placed in the vertical direction if necessary. Different functions may produce different density functional calculation results. Due to the low sensitivity of the crystal structure to the calculation details, the PBE functional under the generalized gradient approximation (GGA) was initially used for structural optimization, and the energy cutoff value was set to 500 eV. Grimme 's dispersion correction was used to make the results more accurate. The Brillouin zone (BZ) is sampled by a 7 × 7 × 1 K-point grid to ensure the reliability of the original lattice calculation. The lattice vector and atomic coordinates are relaxed, and the tolerance of each atom is less than 0.01 eV/Å. The energy tolerance at the atomic position is less than 10&lt;sup&gt;–7&lt;/sup&gt; eV/atom. When calculating the band gap, the HSE06 hybrid functional is used to modify the optimized structure of the PBE functional to obtain more accurate results. Spin-polarized DFT calculatio","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142003312","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical study of potential energetic material CL-20/DNAN eutectic explosive based on molecular dynamics method","authors":"Jihang Du,&nbsp;Baoguo Wang,&nbsp;Yafang Chen,&nbsp;Xinyi Li,&nbsp;Chunguang Wang","doi":"10.1007/s00894-024-06109-6","DOIUrl":"10.1007/s00894-024-06109-6","url":null,"abstract":"<div><h3>Context</h3><p>The exploration of CL-20 eutectic has been a subject of fervent interest within the realm of high-energy material modification. Through the utilization of density functional and molecular dynamics methods, an investigation into the characteristics of hexanitrohexaazaisowurtzitane (CL-20)/2,4-dinitroanisole (DNAN) within the molar ratio range of 9:1–1:9 was conducted. This inquiry encompassed the scrutiny of molecular interaction pathway, attachment force, initiating molecular distance, unified energy concentration, and physical characteristics. Furthermore, EXPLO-5 was harnessed to prognosticate the explosion features and byproducts of unadulterated CL-20, DNAN, and CL-20/DNAN frameworks. The findings delineate a substantial differentiation in the electrostatic charge distribution on the surface between CL-20 and DNAN particles, signifying the preeminence of intermolecular interactions between disparate entities over those within similar entities, thus intimating the plausibility of eutectic constitution. Remarkably, the identification of maximal attachment force at a molar ratio of 4:6 suggests the heightened likelihood of eutectic formation, propelled primarily by electrostatic and van der Waals forces. The resultant eutectic explosive evinces intermediate reactivity and exemplary mechanical attributes. Moreover, the detonation achievement of the eutectic with a molar proportion of 4:6 straddles that of CL-20 and DNAN, representing a new type of insensitive high-energy material.</p><h3>Methods</h3><p>The testing method employs the Materials Studio software and utilizes the molecular dynamics (MD) method to predict the properties of CL-20/DNAN co-crystals with different ratios and crystal faces. The MD simulation time step is set to 1 fs, and the total MD simulation time is 2 ns. An isothermal-isobaric (NPT) ensemble is used for the 2-ns MD simulation. The COMPASS force field is employed, with the temperature set to 295 K. The prediction of detonation characteristics and products is conducted using the EXPLO-5 software.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141999208","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"New global minimum conformers for the Pt(_{19}) and Pt(_{20}) clusters: low symmetric species featuring different active sites","authors":"José Manuel Guevara-Vela,&nbsp;Miguel Gallegos,&nbsp;Tomás Rocha-Rinza,&nbsp;Álvaro Muñoz-Castro,&nbsp;Peter L. Rodríguez Kessler,&nbsp;Ángel Martín Pendás","doi":"10.1007/s00894-024-06099-5","DOIUrl":"10.1007/s00894-024-06099-5","url":null,"abstract":"<div><h3>\u0000 <b>Context</b>\u0000 </h3><p>The study of platinum (Pt) clusters and nanoparticles is essential due to their extensive range of potential technological applications, particularly in catalysis. The electronic properties that yield optimal catalytic performance at the nanoscale are significantly influenced by the size and structure of Pt clusters. This research aimed to identify the lowest-energy conformers for Pt<span>(_{18})</span>, Pt<span>(_{19})</span>, and Pt<span>(_{20})</span> species using Density Functional Theory (DFT). We discovered new low-symmetry conformers for Pt<span>(_{19})</span> and Pt<span>(_{20})</span>, which are 3.0 and 1.0 kcal/mol more stable, respectively, than previously reported structures. Our study highlights the importance of using density functional approximations that incorporate moderate levels of exact Hartree-Fock exchange, alongside basis sets of at least quadruple-zeta quality. The resulting structures are asymmetric with varying active sites, as evidenced by sigma hole analysis on the electrostatic potential surface. This suggests a potential correlation between electronic structure and catalytic properties, warranting further investigation.</p><h3>\u0000 <b>Methods</b>\u0000 </h3><p>An equivariant graph neural network interatomic potential (NequIP) within the Atomic Simulation Environment suite (ASE) was used to provide initial geometries of the aggregates under study. DFT calculations were performed with the ORCA 5 package, using functional approximations that included Generalized Gradient Approximation (PBE), meta-GGA (TPSS, M06-L), hybrid (PBE0, PBEh), meta-GGA hybrid (TPSSh), and range-separated hybrid (<span>(omega )</span>B97x) functionals. Def2-TZVP and Def2-QZVP as well as members of the cc-pwCVXZ-PP family to check basis set convergence were used. QTAIM calculations were performed using the AIMAll suite. Structures were visualized with the AVOGADRO code.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11330413/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141995072","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Charge transfer interaction revisited by a Fermi-Dirac derived approach","authors":"Oscar Gayraud,&nbsp;Frédéric Guégan","doi":"10.1007/s00894-024-06097-7","DOIUrl":"10.1007/s00894-024-06097-7","url":null,"abstract":"<div><h3>Context</h3><p>In this article, we adapt a recent proposition to use a Fermi-Dirac-type population scheme on Kohn-Sham molecular orbitals to the case of an interaction with a thermalised electrode. This allows to derive a fundamental non-linear equation linking the chemical potential of the electrode and the amount of charge transferred to the system under study, hence allows to quantify the propensity to charge transfer (philicity). This methodology is applied to a large set of common electrophiles and nucleophiles, showing decent relation with more standard philicity descriptors. Chemical hardness is also revisited by this approach.</p><h3>Methods</h3><p>All calculations were performed using the Gaussian 16 software package at the M062X/aug-cc-pvtz level of theory. Data analysis was then performed through a Python3 dedicated program (relying on the fsolve numerical solver from the SciPy package), using Gaussian output files, and available as supplementary material.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141970381","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced thermoelectric performance of Hf-doped ZrNiSn: a first principle study","authors":"Di Cao,&nbsp;Jiannong Cao","doi":"10.1007/s00894-024-06102-z","DOIUrl":"10.1007/s00894-024-06102-z","url":null,"abstract":"<div><h3>Context and results</h3><p>In this work, we perform a systematic study on the thermoelectric properties of Zr_1-xNiSnHf_x using first-principles calculations combined with Boltzmann transport equations. The power factor of Zr_1-xNiSnHf_x increases as the temperature increases from 300 to 1200 K, because the increase in electrical conductivity is greater than the decrease in the Seebeck coefficient. The power factor of Zr_7/8NiSnHf_1/8 is larger than that of other Zr_1-xNiSnHf_x thermoelectric materials, but the thermoelectric figure of merit (ZT) is similar to that of others materials. This is due to the higher electronic thermal conductivity of Zr_7/8NiSnHf_1/8 compared to other materials. The maximum ZT of p-type (n-type) Zr_1-xNiSnHf_x is 0.98 (0.97), 0.9 (0.89), 0.83 (0.80), and 0.72 (0.73) at 300 K, 600 K, 900 K, and 1200 K, respectively, which are greater than those of the pure ZrNiSn. In conclusion, Hf-doped ZrNiSn can enhance the thermoelectric performance and are promising candidates for thermoelectric materials.</p><h3>Computational method</h3><p>This paper uses FP-LAPW implemented in the WIEN2K code. The thermoelectric performance is calculated based on the semi-classical Boltzmann theory implanted using the BoltzTraP code. The electronic thermal conductivity (<i>κ</i>_e) and the carrier concentration (<i>n</i>) have been calculated using the density functional theory.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141974825","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Density functional theory guide for copolymerization mechanism between allyl radical with radicalophile: photo-driven radical mediated [3 + 2] cyclization","authors":"Ou Liu,&nbsp;Piaoyi Chen,&nbsp;Qinglin Xiao,&nbsp;Chengfeng Yue,&nbsp;Yugang Huang,&nbsp;Guodong Ye","doi":"10.1007/s00894-024-06104-x","DOIUrl":"10.1007/s00894-024-06104-x","url":null,"abstract":"<div><h3>Context</h3><p>The challenge of activating inert allyl monomers for polymerization has persisted, prompting our proposal of the photo-driven radical mediated [3 + 2] cyclization reaction (PRMC). This innovative approach significantly expedites the homopolymerization of multi-allyl monomers, enabling the synthesis of embolic microspheres for hepatocellular carcinoma interventions. PRMC involves allyl monomers to form allylic radicals and then radicals participating in a cycloaddition reaction with unsaturated olefins as radicalophiles to form cyclopentane-based radical products. While extensively studied in the theoretical and experimental homopolymerization, PRMC’s application in copolymerization remains unexplored. To address this knowledge gap, we explored the elementary reaction, selecting allyl methyl ether radicals (AMER) and α,β-unsaturated ketones as radicalophiles for copolymerization investigations by density functional theory (DFT) analysis. We quantified energy differences between ground and excited states of reactants, elucidated frontier molecular orbitals, and assessed thermodynamic data for copolymerization feasibility. We also evaluated the electronic properties of reactants, predicting the reactivity of radicalophiles and the interactions of intermolecular reactions. Additionally, we applied transition state theory and interaction/deformation models and conducted a local orbital analysis to comprehensively study excess electron distribution and gyration radius of cyclic radical product. Our findings offer vital insights into PRMC’s potential in copolymerization. This research provides a robust theoretical foundation for practical application, enhancing the polymerization field.</p><h3>Methods</h3><p>Based on density functional theory (DFT), the calculations were performed at the M06-2X/6–311 +  + G(d,p) level in/by Gaussian 16 package. Subsequently, our analytical results apply time-dependent density-functional theory (TD-DFT) and solvent modeling (SMD). Single-point energy calculations determine the driving force behind the radicals’ reaction with radicalophiles. Furthermore, we assessed the electrostatic potential (ESP) of the reactants. The results of the calculations were visualized by the Multiwfn 3.6 and VMD 1.9 programs.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141970382","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mechanical strain effect on the optoelectronic properties and photocatalysis applications of layered AlN/GaN nanoheterostructure","authors":"Nitika,&nbsp;Sandeep Arora,&nbsp;Dharamvir Singh Ahlawat","doi":"10.1007/s00894-024-06103-y","DOIUrl":"10.1007/s00894-024-06103-y","url":null,"abstract":"<div><h3>Context</h3><p>The aim of this work is to use first principles calculations to examine the effects of different mechanical strains on the optoelectronic and photocatalytic capabilities of the 2D/2D nanoheterostructure of AlN/GaN. By utilizing the lmBJ (Meta-GGA) and PBEsol (GGA) functional, the bandgap of the nanoheterostructure is calculated and found to be 4.89 eV and 3.24 eV. Simulated 2D AlN/GaN nanoheterostructure exhibits exceptional optical and electronic characteristics under applied biaxial tensile and compressive strains. The band gap changes from 4.89 to 3.77 eV, while the energy gap nature transitions from direct to indirect during tensile strain fluctuations of 0% to 8%. Strain is also found to have a significant effect on the optical absorption peaks. And a 0–8% rise in tensile strain causes the initial absorption peak of the 2D AlN/GaN nanoheterostructure to shift from 4.88 to 4.20 eV, which results in a 14% red shift in photon energy for every 2% change in strain. Furthermore, the optimum bandgap and band edge positions of the 2D AlN/GaN nanoheterostructure enable the water redox process to produce hydrogen and oxygen for wide range of pH. Thus, modification via strain may be an effective method for altering the optical as well as electronic characteristics of a 2D AlN/GaN nanoheterostructure, and this study may pave the way for new applications of this material in optoelectronic devices in the future.</p><h3>Methods</h3><p>In the current work, density functional theory is used to explore every attribute of the 2D AlN/GaN nanoheterostructure. To characterize the electronic exchange–correlation, we used the PBEsol functional. In order to prevent any interlayer contact between periodicity of images, a vacuum is produced along the <i>z</i>-direction of approximately 10 Å. To increase the precision of bandgap prediction, the electronic and optical characteristics were computed using the meta-GGA lmBJ functional. To account for interlayer van der Waals interactions, nanoheterostructure computations were performed using the DFT-D3 functional.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141974826","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural, wide band gap half-metallic, and pressure-dependent thermodynamic predictions of Li2TMMgO6 (TM = V, Nb, and Ta) double perovskites","authors":"Wisam Ayad Ahmed Ahmed,&nbsp;Evren Görkem Özdemir,&nbsp;H. A. Rahnamaye Aliabad","doi":"10.1007/s00894-024-06107-8","DOIUrl":"10.1007/s00894-024-06107-8","url":null,"abstract":"<div><h3>Context</h3><p>Li₂VMgO₆, Li₂NbMgO₆, and Li₂TaMgO₆ double perovskite compounds were energetically the most stable in the FM phase. The lattice constants were 7.63 Å, 7.94 Å, and 7.95 Å, and the Curie temperatures were 910.451 K, 930.739 K, and 1258.821 K, respectively. The wide bandgap semiconductor characters were provided in the GGA-PBE methods as 2.139 eV, 4.209 eV, and 5.007 eV, respectively. This wide band gap semiconductor state in the majority carriers and the metallic state in the minority states made these double perovskites true half-metallic ferromagnetics. The bulk modulus obtained in the ground state calculations and the values obtained from thermodynamic calculations were relatively close. Debye temperatures in the initial state conditions were 747 K, 685.13 K, and 587.77 K, respectively. The total magnetic moment values were calculated as 3.00 µ_B/f.u. The most significant contribution to this value came from oxygen atoms.</p><h3>Methods</h3><p>The theoretical calculations of Li₂VMgO₆, Li₂NbMgO₆, and Li₂TaMgO₆ double perovskite alloys were performed using the WIEN2k program developed by Blaha et al. The electronic calculations were made with GGA-PBE, GGA + mBJ, and GGA + U approximations in the space number 225 and the Fm-3 m symmetry group. The thermodynamic calculations were performed using Gibbs2. In thermodynamic calculations, temperature increases were determined as 100 K and temperature values were increased from 0 to 1200 K.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141970383","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principle calculations of the electronic, vibrational, and thermodynamic properties of nitrogen-rich salt of 3,6-dinitramino-1,2,4,5-tetrazine [(NH4)2(DNAT)]","authors":"Si-Jia Lei,&nbsp;Qi-Jun Liu,&nbsp;Fu-Sheng Liu,&nbsp;Zheng-Tang Liu,&nbsp;Wen-Shuo Yuan","doi":"10.1007/s00894-024-06098-6","DOIUrl":"10.1007/s00894-024-06098-6","url":null,"abstract":"<div><h3>Context</h3><p>Energy-containing materials such as explosives have attracted considerable interest recently. In the field of high-energy materials, tetrazine and its derivatives can largely meet the requirements of high nitrogen content and oxygen balance. Nitrogen-rich energetic salts are important research subjects. Nitrogen-rich salt of 3,6-dinitramino-1,2,4,5-tetrazine is a high-energy nitrogen-rich material, but there are few related studies. This paper systematically studies the crystal structure and electronic, vibrational, and thermodynamic properties of (NH₄)₂(DNAT). The lattice parameters of (NH₄)₂(DNAT) are observed to align well with the experimental values. The properties of electrons are analyzed by band structure and density of states (DOS). The phonon dispersion curves indicate that the compound is dynamically stable. The vibrational modes of bonds and chemical groups are described in detail, and the peaks in the Raman and infrared spectra are assigned to different vibration modes. Based on the vibration characteristics, thermodynamic properties such as enthalpy (<i>H</i>), Helmholtz free energy (<i>F</i>), entropy (<i>S</i>), Gibbs free energy (<i>G</i>), constant volume heat capacity (<i>C</i>_<i>V</i>), and Debye temperature (Θ) are analyzed. This article can pave the way for subsequent work or provide data support to other researchers, promoting further research.</p><h3>Methods</h3><p>In this study, we utilized the density functional theory (DFT) for our calculations. The exchange–correlation potential and van der Waals interactions were characterized based on the GGA-PBE + G function calculation. We obtained Brillouin zone integrals using Monkhorst–Pack <i>k</i>-point grids, with the <i>k</i>-point of the Brillouin zone set to a 2 × 2 × 2 grid. During the self-consistent field operation, we set the total energy convergence tolerance to 5 × 10⁻⁶ eV per atom. The cut-off energy for the calculation was established at 830 eV. Additionally, the states of H (1s¹), C (2s² 2p²), N (2s² 2p³), and O (2s² 2p⁴) were treated as valence electrons in our study.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141905430","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}