International Journal of Quantum Chemistry最新文献

{"title":"Unveiling the Structure and Dynamics of Ac3+ Ion in Aqueous Solution: Insight From Relativistic Hybrid Forces Molecular Mechanics Molecular Dynamics Simulations","authors":"Muhammad Aditya Abimanyu,&nbsp;Niko Prasetyo,&nbsp;Mokhammad Fajar Pradipta","doi":"10.1002/qua.27464","DOIUrl":"10.1002/qua.27464","url":null,"abstract":"<div>\u0000 \u0000 <p>This work describes a molecular dynamics simulation study (MP2-DKH2/MM) that explores the structural and dynamical properties of hydrated Ac³⁺ ions in an aqueous solution. Simulation results indicate that the ion formed three hydration shells. The hydrated Ac³⁺ had a first hydration shell comprising 8–9 water molecules. It showed similar probabilities for both coordination numbers, showing a flexible first hydration shell with eight registered successful ligand exchanges during the simulation. The water molecules' mean residence times (MRT) in the first, second, and third hydration shells were 131.8, 6.46, and 2.67 ps, respectively. The complexes of octahydrate ([Ac(H₂O)₈]³⁺) and nonahydrate ([Ac(H₂O)₉]³⁺) were observed in the first hydration shell. The square antiprism (SA) geometry was adopted for octahydrate, while the gyroelongated square antiprism (GySA) geometry was adopted for nonahydrate. The simulations provided valuable insights into the ion-oxygen stretching frequencies. Specifically, the average stretching frequency for Ac³⁺ was found to be 404 cm⁻¹, which is in good agreement with the calculated value from the CCSD(T) calculation of 398.78 cm⁻¹. These findings indicate that including DKH2 relativistic approximation increases the accuracy of the simulation results and can contribute to understanding these actinide ions' behavior in aqueous environments, shedding light on hydrated systems' structural arrangements and dynamics.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 16","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141921587","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Low Thermal Conductivity and High Thermoelectric Figure of Merit of Two-Dimensional Ba2ZnAs2 and Ba2ZnSb2","authors":"Chenliang Xia,&nbsp;Xiaofei Sheng,&nbsp;Qin Qun,&nbsp;Wenyu Fang,&nbsp;Bilei Zhou","doi":"10.1002/qua.27465","DOIUrl":"10.1002/qua.27465","url":null,"abstract":"<div>\u0000 \u0000 <p>Thermoelectric (TE) technology can effectively alleviate energy shortage and environmental pollution problems and has thus attracted extensive attention. In this work, we designed two unexplored two-dimensional materials, Ba₂ZnAs₂ and Ba₂ZnSb₂, and investigated their stability, mechanical characteristics, and TE properties using first-principles calculations and by solving the Boltzmann transport equation. We revealed that the two materials possess high stability and moderate cleavage energies of 0.84 and 0.76 J m⁻². Moreover, they are indirect semiconductors with band-gaps of 1.26 and 0.97 eV and show flat energy dispersion near the valence band maximum, resulting in a high p-type Seebeck coefficient of approximately 0.72 and 0.29 mV K⁻¹ at 300 K. Furthermore, they have significant anisotropic TE power factor along the <i>a</i>- and <i>b</i>-axis, with maxima of 1.19 and 0.75 mW m⁻¹ K⁻² at 300 K. Owing to the strong coupling between the acoustic and optical phonons, as well as the low frequency for low-lying phonons, the materials have high phonon scattering rates and low lattice thermal conductivities of 0.54/0.52 and 0.81/0.43 W mK⁻¹ along the <i>a-</i>/<i>b</i>-axis. Ultimately, Ba₂ZnAs₂ and Ba₂ZnSb₂ can deliver high-performance TE transport with high figures-of-merit of 0.32 and 0.19 at 300 K, which increase further to 1.67 and 0.91, respectively, at 700 K.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 16","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141922479","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Interaction of H, H2, and MgH2 With Graphene and Possible Application to Hydrogen Storage—A Density Functional Computational Investigation","authors":"K. Iyakutti,&nbsp;Rence P. Reji,&nbsp;K. Ajaijawahar,&nbsp;I. Lakshmi,&nbsp;R. Rajeswarapalanichamy,&nbsp;V. J. Surya,&nbsp;A. Karthigeyan,&nbsp;Y. Kawazoe","doi":"10.1002/qua.27467","DOIUrl":"10.1002/qua.27467","url":null,"abstract":"<div>\u0000 \u0000 <p>The interaction of H, H₂, and MgH₂ with graphene is investigated using the density functional theory to explore the possibility of exploiting graphene or functionalized graphene as a hydrogen storage medium. The H atom is positioned at various distances from the graphene surface and the energetics are computed in detail. The extent of interaction of the s electron of H with graphene's p_z electrons is well brought out. Similar investigations are carried out for H₂, MgH₂. In the case of H atom, a H<span></span>C covalent bond is formed. This process turns out to be a prerequisite for proton transfer through graphene. Interactions of H₂ and MgH₂ with graphene are different from that of H. It leads to the conclusion that functionalized graphene will better substrate/candidate for applications like hydrogen storage.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 16","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141925279","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of DFT Methods and Dispersion Correction Models in ONIOM Methodology on the Activation Energy of Butadiene Polymerization on a Neodymium-Based Ziegler–Natta Catalyst","authors":"Alexey N. Masliy,&nbsp;Ildar G. Akhmetov,&nbsp;Andrey M. Kuznetsov,&nbsp;Ilsiya M. Davletbaeva","doi":"10.1002/qua.27462","DOIUrl":"10.1002/qua.27462","url":null,"abstract":"<div>\u0000 \u0000 <p>In present work, using the double layer ONIOM methodology, we simulated the stages of initiation and growth of the polymer chain during the polymerization of butadiene on a neodymium-based Ziegler–Natta catalyst. The DFT methods B3LYP and PBE0 in combination with the Def2-TZVP atomic basis set were used as high-level methods in ONIOM. Grimme's semi-empirical XTB1 method was used as a low-level method. In our previous work, the mechanism of butadiene polymerization on a neodymium-containing Ziegler–Natta catalyst was studied in detail. The polymerization activation energy of 61 kJ/mol was found to be slightly higher than the experimentally determined values of this parameter. In the present work, the influence of a high-level method and a model of taking into account dispersion interactions on the quality of calculation of activation parameters of the polymerization reaction was studied. Experimental activation energy for the polymerization of dienes in the presence of Ziegler–Natta catalysts is in the range of 30–60 kJ/mol, but neodymium-based catalysts have an activation energy somewhat closer to the lower limit of this range. For comparison, semi-empirical Grimme models D3 and D4 were used. It has been established that the both models reveal within the B3LYP method the activation energy practically the same, while within the PBE0 method it decreases to 41 kJ/mol. Thus, using the PBE0 as a high-level method within the ONIOM methodology and taking into account dispersion interactions within the D4 model leads to results in much better agreement with experimental data.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 16","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141926214","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Adsorption and Gas Sensing Properties of h-BN/WS2 Heterojunction for Toxic Gases: A DFT Study","authors":"Haixia Chen,&nbsp;Kewei Gao,&nbsp;Jijun Ding,&nbsp;Lincheng Miao","doi":"10.1002/qua.27461","DOIUrl":"10.1002/qua.27461","url":null,"abstract":"<div>\u0000 \u0000 <p>Tungsten disulfide (WS₂) and hexagonal boron nitride (h-BN) monolayer, and h-BN/WS₂ heterojunction with low lattice mismatch is constructed using density functional theory (DFT). The band structures, density of states (DOS), charge density differences (CDD), work function (WF), adsorption energy and adsorption distance of h-BN/WS₂ heterojunction for six gases molecules (CO, CO₂, NO, NO₂, SO₂, and H₂S) are systematically discussed. Gas adsorption on one-side and both-sides of the heterojunction is considered. The results indicate that the band gap of the heterojunction is lower than that of h-BN and WS₂, indicating that the construction of heterojunction is beneficial for conductivity. For six gases, the adsorption energy of one-sided adsorption is significantly greater than that of both-sided adsorption, except for CO₂ and NO. The adsorption of NO and NO₂ introduces the magnetism into the system. Interestingly, the h-BN/WS₂ heterojunction demonstrates excellent selectivity for NO gas under one-sided and both-sided adsorption. The corresponding adsorption mechanism is explored.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 16","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141925942","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of pressure on the phase stability, elastic anisotropy, and physical properties of CuZr structures","authors":"Yongmei Zhang,&nbsp;Xiaopan Wang,&nbsp;Yuqi Gao,&nbsp;Xiuqing Zhang","doi":"10.1002/qua.27459","DOIUrl":"10.1002/qua.27459","url":null,"abstract":"<p>The effect of hydrostatic pressure on the relative stabilities of the four main structures in CuZr has been estimated using first-principles calculations. The results indicate that hydrostatic pressure induces the <i>B</i>19′ → <i>B</i>19 transformation at ~40 GPa and <i>Cm</i> → <i>B</i>19 transformation at ~68 GPa. At 0 GPa, these CuZr structures exhibit analogous values of <i>B</i>, <i>G</i>, and <i>E</i> and small difference in <i>σ</i>. However, the differences between these structures become appreciable in <i>B</i>, <i>G</i>, <i>E</i>, and <i>σ</i> values. 3D graphs of Young's modulus reflect the elasticity is directional. Pressure promotes the increase of elastic anisotropy degree of <i>B</i>2. For <i>B</i>19′ and <i>Cm</i>, the variation trends under pressure firstly decrease, then slightly increase, while that is opposite for <i>B</i>19. The quasi-harmonic Debye model is used to evaluate the effects of temperature and pressure on the thermodynamic properties (heat capacity, thermal expansion coefficient, Debye temperature, and Grüneisen parameter) of the CuZr structures.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 15","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141885489","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Pharmacoinformatics and quantum chemicals-based analysis of aromatic molecule decanal as a potent drug against breast cancer","authors":"Karthick Arumugam,&nbsp;Kaliraj Chandran,&nbsp;Azar Zochedh,&nbsp;Sabah Ansar,&nbsp;Asath Bahadur Sultan,&nbsp;Yedluri Anil Kumar,&nbsp;Thandavarayan Kathiresan","doi":"10.1002/qua.27451","DOIUrl":"10.1002/qua.27451","url":null,"abstract":"<p>This study's primary goal is to perform density functional theory and molecular docking simulation to determine decanal's structural stability and biological activity against proteins allied to breast cancer in order to validate its anti-cancer potential. Initially, the drug-likeness features of decanal was predicted and the outcomes confirmed that it is non-toxic and follows Lipinski's rule. Through basis set 6-311++G (d, p), the structural optimization was performed and molecular geometry was investigated. The FT-IR and UV–Visible spectroscopic analysis was theoretically performed and validated via experimental analysis. The reactive surface of decanal was further investigated using a calculated molecular electrostatic potential surface. The molecular structural stability and bio-reactivity of decanal was determined by using the HOMO-LUMO energies and energy gap calculated is 6.215 eV. The charge distribution among the atoms of decanal was ascertained through the analysis of Mulliken and natural population distribution. To look at the decanal molecule's topological properties, electron localization function and localized orbital locator were used. The decanal's weak interactions were investigated via reduced density gradient assessment. The docking evaluation was performed against the proteins involved in breast cancer and the highest binding ability was calculated against the protein Bcl-2 with the score of −6.5 kcal/mol. These theoretical findings will pave a way to understand the decanal's structural stability, reactivity and breast cancer inhibitory property and can be used as a drug candidate against tumor after <i>in vitro</i> and clinical evaluation.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 15","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141863553","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Approximate solutions for diatomic molecules under combined potentials in a global monopole and Aharonov–Bohm flux field","authors":"Sujay Kumar Nayek,&nbsp;Barnali Dutta,&nbsp;Bhumika Pradhan","doi":"10.1002/qua.27460","DOIUrl":"10.1002/qua.27460","url":null,"abstract":"&lt;p&gt;Bound state energy eigensolutions of nine different diatomic molecules, specifically, &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msub&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mtext&gt;H&lt;/mtext&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msub&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {mathrm{H}}_2 $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;, TiH, &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msub&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mtext&gt;N&lt;/mtext&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msub&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {mathrm{N}}_2 $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;, CO, NO, ScH, CrH, HCl and LiH, placed in a point-like global monopole, have been calculated by solving the time-independent Schrödinger equation (SE). The molecules are confined by the Aharonov–Bohm (AB) flux field and the interaction potential among the charged particles is governed by the combined screened modified Kratzer potential (SMKP) plus Hulthén potential model. Three other special cases of the interaction potential have also been discussed here. Asymptotic iteration method has been used for the mathematical calculations. It is difficult to solve the SE exactly for any non-zero values of the azimuthal quantum number &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;l&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ l $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; due to the presence of the centrifugal barrier term. The well-known Pekeris approximation technique for the terms &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mfrac&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;1&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;r&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/mfrac&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ frac{1}{r^2} $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; and &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mfrac&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;1&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;r&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/mfrac&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ frac{1}{r} $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; has taken into consideration fo","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 15","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141863551","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The weakly bound states in Gaussian wells: From the binding energy of deuteron to the electronic structure of quantum dots","authors":"G. Rodriguez-Espejo,&nbsp;D. J. Nader,&nbsp;J. A. Segura-Landa,&nbsp;J. Ortiz-Monfil","doi":"10.1002/qua.27458","DOIUrl":"10.1002/qua.27458","url":null,"abstract":"<p>Gaussian potentials serve as a valuable tool for the comprehensive modeling of short-range interactions, spanning applications from Nuclear Physics to the artificial confinement of electrons within quantum dots. This study focuses on examining the lowest states within Gaussian wells, with particular emphasis on the weakly bound regime. The analysis delves into the asymptotic behavior of the exact wave function at both small and large distances, motivating the development of a few parametric Ansatz which is locally accurate and yields to a fast convergent basis set. To validate its efficacy, we assess its convergence rate using a toy model of Nuclear Physics, specifically for Deuteron. Furthermore, we employ the expansion of the energy close to the threshold to derive an analytical formula for the binding energy of the Deuteron whose accuracy improves as the effective parameter approaches the critical. To conclude our study, we test the ability of our Ansatz to describe relativistic corrections into a quantum dot and its performance as an orbital in the exploration of the electronic structure of a two-electron quantum dot.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 15","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.27458","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141863556","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synergistic adsorption of ethyl xanthate and butyl xanthate on pyrite surfaces: A DFT study","authors":"Xinglong Feng,&nbsp;Sheng Jian,&nbsp;Huimin Chen,&nbsp;Jianhua Chen","doi":"10.1002/qua.27448","DOIUrl":"10.1002/qua.27448","url":null,"abstract":"<p>Pyrite is the most widely distributed sulfide mineral with a wide range of uses, and pyrite is mainly recovered by means of flotation in practical production, and the commonly used flotation collectors are mainly xanthates with good flotation performance. The adsorption behavior of commonly used collectors ethyl xanthate and butyl xanthate on the surface of pyrite is investigated by using the density functional tight bounding theory (DFTB). The results show that when a single reagent acts on the pyrite surface, butyl xanthate has a stronger effect than ethyl xanthate, and the adsorbed mineral surface shows obvious hydrophobicity. The interaction between ethyl xanthate and butyl xanthate had a stronger effect than that of a single reagent, and the simulation of the flotation environment at ordinary temperature using molecular dynamics revealed that the synergistic adsorption of the two different reagents on the surface of pyrite was more hydrophobic, that is, the synergistic adsorption of the combined collector of ethyl xanthate and butyl xanthate on the surface of pyrite was stronger. The results of the study are of great significance for the synergistic effect between the combined collector and the mineral.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 15","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141863557","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}