Pub Date : 2025-11-23DOI: 10.1016/j.chemphys.2025.113036
Liang Zhao , Ke Han , Wenbao Liu , Shucheng Liu , Qi Zhang , Jing Gao
Conventional collectors used in hematite reverse flotation often suffer from poor selectivity and low-temperature instability. In this study, N-lauroylsarcosine sodium (NLSS), an amino acid-based surfactant with carboxyl and amide groups, was utilized as a collector for hematite reverse flotation. Flotation tests showed that NLSS demonstrated superior performance compared to conventional collectors. Under optimal conditions, the hematite grade increased from 59.77 % to 67.11 %, and recovery increased from 87.37 % to 97.33 %. This selectivity was supported by FTIR analysis, contact angle measurements, and zeta potential measurements, which confirmed that NLSS adsorbed onto the quartz surface and significantly enhanced its hydrophobicity. XPS analysis and density functional theory (DFT) calculations further revealed that the good collecting power of NLSS was attributed to multisite binding with Ca(II) sites on the quartz surface. This study demonstrates that multisite reaction strategy can offer a new insight into enhancing hematite reverse flotation performance.
{"title":"A multisite reaction strategy for improving separation performance of hematite reverse flotation by using an amino acid-based collector","authors":"Liang Zhao , Ke Han , Wenbao Liu , Shucheng Liu , Qi Zhang , Jing Gao","doi":"10.1016/j.chemphys.2025.113036","DOIUrl":"10.1016/j.chemphys.2025.113036","url":null,"abstract":"<div><div>Conventional collectors used in hematite reverse flotation often suffer from poor selectivity and low-temperature instability. In this study, N-lauroylsarcosine sodium (NLSS), an amino acid-based surfactant with carboxyl and amide groups, was utilized as a collector for hematite reverse flotation. Flotation tests showed that NLSS demonstrated superior performance compared to conventional collectors. Under optimal conditions, the hematite grade increased from 59.77 % to 67.11 %, and recovery increased from 87.37 % to 97.33 %. This selectivity was supported by FTIR analysis, contact angle measurements, and zeta potential measurements, which confirmed that NLSS adsorbed onto the quartz surface and significantly enhanced its hydrophobicity. XPS analysis and density functional theory (DFT) calculations further revealed that the good collecting power of NLSS was attributed to multisite binding with Ca(II) sites on the quartz surface. This study demonstrates that multisite reaction strategy can offer a new insight into enhancing hematite reverse flotation performance.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113036"},"PeriodicalIF":2.4,"publicationDate":"2025-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145616143","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}
Pub Date : 2025-11-23DOI: 10.1016/j.chemphys.2025.113037
Uzma Sattar , Zeeshan Ali , Godefroid Gahungu , Wenliang Li , Jingping Zhang
Electrocatalysts for the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) determine the efficiency of electrochemical water splitting. Therefore, we designed a series of multimetallic metal-organic frameworks (MOFs), NH2-BDC-TM3 and Br-BDC-TM3 (NH2-BDC = 2-aminoterephthalate, Br-BDC = 2,5-dibromoterephthalate), as bifunctional electrocatalysts for efficient HER and OER. This study computationally investigated the synergistic effect between metal atoms and substituent groups (NH2 and Br) within the main framework TM3-BDC. All three homonuclear (TM = Fe, Co, Ni) and three Fe-containing heteronuclear (TM3 = Fe2Co, Fe2Ni, FeCoNi) electrocatalysts designed for each (NH2 and Br) substituent group exhibit good stability. The minimum overpotential of NH2-BDC-Fe*CoNi (0.20 V) for OER, and HER (NH2-BDC-Fe2Ni, 0.02 V, O active site) represents that the NH2 substituent is most effective towards OER and HER activity among all the designed catalysts. Br-BDC-Fe*CoNi proved to be a highly efficient as a bifunctional electrocatalyst for OER and HER, with measured overpotentials of 0.45 and 0.18 V, respectively. Our investigation highlights the potential of an active class of MOF electrocatalysts for HER and OER.
{"title":"Enhancing HER and OER through the synergetic effect of metal and ligand in a metal-organic framework, a density functional theory study","authors":"Uzma Sattar , Zeeshan Ali , Godefroid Gahungu , Wenliang Li , Jingping Zhang","doi":"10.1016/j.chemphys.2025.113037","DOIUrl":"10.1016/j.chemphys.2025.113037","url":null,"abstract":"<div><div>Electrocatalysts for the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) determine the efficiency of electrochemical water splitting. Therefore, we designed a series of multimetallic metal-organic frameworks (MOFs), NH<sub>2</sub>-BDC-TM<sub>3</sub> and Br-BDC-TM<sub>3</sub> (NH<sub>2</sub>-BDC = 2-aminoterephthalate, Br-BDC = 2,5-dibromoterephthalate), as bifunctional electrocatalysts for efficient HER and OER. This study computationally investigated the synergistic effect between metal atoms and substituent groups (NH<sub>2</sub> and Br) within the main framework TM<sub>3</sub>-BDC. All three homonuclear (TM = Fe, Co, Ni) and three Fe-containing heteronuclear (TM<sub>3</sub> = Fe<sub>2</sub>Co, Fe<sub>2</sub>Ni, FeCoNi) electrocatalysts designed for each (NH<sub>2</sub> and Br) substituent group exhibit good stability. The minimum overpotential of NH<sub>2</sub>-BDC-Fe*CoNi (0.20 V) for OER, and HER (NH<sub>2</sub>-BDC-Fe<sub>2</sub>Ni, 0.02 V, O active site) represents that the <img>NH<sub>2</sub> substituent is most effective towards OER and HER activity among all the designed catalysts. Br-BDC-Fe*CoNi proved to be a highly efficient as a bifunctional electrocatalyst for OER and HER, with measured overpotentials of 0.45 and 0.18 V, respectively. Our investigation highlights the potential of an active class of MOF electrocatalysts for HER and OER.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113037"},"PeriodicalIF":2.4,"publicationDate":"2025-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145681706","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}
Cancer treatment is one of most concerning topics, however, it is limited by factors such as low selectivity and multiple drug resistance currently, so there is an urgent need for developing new therapies. This study focuses on the potential anti-cancer peptide (ACP) FLAK50 and analyzes its interaction with the cancer cell membrane through molecular dynamics simulation, as well as the impact of amino acid residue rearrangement/replacement on activity and the characteristics of the lipid bilayer system. The results show that the phenylpropanoid amino acid residues are the key head groups for membrane interaction; ACP can reduce the thickness of the cancer cell model membrane, increase the lipid area, and cause abnormal diffusion of POPS, and has a stronger targeting effect on cancer cell membranes containing POPS. The conclusion reveals the core mechanism of ACP - membrane interaction, confirms its potential as an optimization strategy for cancer treatment, and provides theoretical support for the development of new anti-cancer therapies.
{"title":"Interaction mechanism of FLAK50 anticancer peptide with phospholipid bilayer membranes: Molecular dynamics investigation","authors":"Hongxiu Yuan, Yongkang Lyu, Changzhe Zhang, Qingtian Meng","doi":"10.1016/j.chemphys.2025.113033","DOIUrl":"10.1016/j.chemphys.2025.113033","url":null,"abstract":"<div><div>Cancer treatment is one of most concerning topics, however, it is limited by factors such as low selectivity and multiple drug resistance currently, so there is an urgent need for developing new therapies. This study focuses on the potential anti-cancer peptide (ACP) FLAK50 and analyzes its interaction with the cancer cell membrane through molecular dynamics simulation, as well as the impact of amino acid residue rearrangement/replacement on activity and the characteristics of the lipid bilayer system. The results show that the phenylpropanoid amino acid residues are the key head groups for membrane interaction; ACP can reduce the thickness of the cancer cell model membrane, increase the lipid area, and cause abnormal diffusion of POPS, and has a stronger targeting effect on cancer cell membranes containing POPS. The conclusion reveals the core mechanism of ACP - membrane interaction, confirms its potential as an optimization strategy for cancer treatment, and provides theoretical support for the development of new anti-cancer therapies.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113033"},"PeriodicalIF":2.4,"publicationDate":"2025-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145616152","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}
Pub Date : 2025-11-21DOI: 10.1016/j.chemphys.2025.113034
Chaoen Li , Bin Li , Jiang Wu , Jie Zhao , Dongjing Liu
Recently, metal sulfides display great promise in mercury removal because of the strong mercury affinity, fast adsorption rate, and distinguished sulfur tolerance. Here, PbS hollow cubes are simply prepared using novel molten salt method and employed to immobilize gas-phase Hg0. Annealing temperature distinctly influences the microscopic morphologies of lead sulfides. PbS-300 obtained at 300 °C consists of massive hollow cubes with good dispersion. Pristine PbS sorbents display moderate mercury capture performances with mercury removing efficiencies of ca. 30%–40% at 100 °C. CuS grains are subsequently decorated onto the PbS surface via a precipitation method. CuS addition remarkably intensify the mercury adsorption activity of lead sulfide. Optimal mercury capture performance is observed over 5CuS/PbS-300 with Hg0 capture efficiencies over 96% at 80–160 °C. Presence of highly active Cu2+ species, augmented sulfur defects, and cooperative effect of CuS and PbS likely contribute to the superior mercury adsorption activity of CuS-decroated PbS.
{"title":"CuS-decorated PbS hollow cubes for immobilizing gaseous elemental mercury","authors":"Chaoen Li , Bin Li , Jiang Wu , Jie Zhao , Dongjing Liu","doi":"10.1016/j.chemphys.2025.113034","DOIUrl":"10.1016/j.chemphys.2025.113034","url":null,"abstract":"<div><div>Recently, metal sulfides display great promise in mercury removal because of the strong mercury affinity, fast adsorption rate, and distinguished sulfur tolerance. Here, PbS hollow cubes are simply prepared using novel molten salt method and employed to immobilize gas-phase Hg<sup>0</sup>. Annealing temperature distinctly influences the microscopic morphologies of lead sulfides. PbS-300 obtained at 300 °C consists of massive hollow cubes with good dispersion. Pristine PbS sorbents display moderate mercury capture performances with mercury removing efficiencies of ca. 30%–40% at 100 °C. CuS grains are subsequently decorated onto the PbS surface via a precipitation method. CuS addition remarkably intensify the mercury adsorption activity of lead sulfide. Optimal mercury capture performance is observed over 5CuS/PbS-300 with Hg<sup>0</sup> capture efficiencies over 96% at 80–160 °C. Presence of highly active Cu<sup>2+</sup> species, augmented sulfur defects, and cooperative effect of CuS and PbS likely contribute to the superior mercury adsorption activity of CuS-decroated PbS.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113034"},"PeriodicalIF":2.4,"publicationDate":"2025-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145616141","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}
Pub Date : 2025-11-21DOI: 10.1016/j.chemphys.2025.113031
Chong-Chong She , Tian-Cheng Zhang , Li-Xiao-Song Du , Peng Wang , Tao Fang , Xiao Ma , Liang Song
The molecular structure of linear polycyclic hydrocarbon makes pentacyclotetradecane (C14H20) a candidate for high energy density fuel, with potential applications as a hydrocarbon fuel for aircraft. Results show that the combustion of C14H20 requires activation energies ranging from 93.14 to 123.37 kJ/mol. The main pathway for the initial decomposition of C14H20 involves the cleavage of CC and CH bonds. A significant amount of C14H20 is consumed by the reaction of C14H20 → 2 C7H10, where the CC bond connecting the two ring compounds is broken and the same ring structure C7H10 is formed. O2, OH, and HO2 contribute significantly to the consumption of C14H20 via pathways such as C14H20 + M → C14H19 + M-H (M = O2, OH, HO2). The ring-opening reactions of C14H20 mainly occur in six-membered rings rather than five-membered rings. Additionally, the consumption and formation pathways of main products such as C2H4, C2H2, and CH2O are detailed.
{"title":"ReaxFF-MD simulations of the oxidation mechanism of pentacyclotetradecane","authors":"Chong-Chong She , Tian-Cheng Zhang , Li-Xiao-Song Du , Peng Wang , Tao Fang , Xiao Ma , Liang Song","doi":"10.1016/j.chemphys.2025.113031","DOIUrl":"10.1016/j.chemphys.2025.113031","url":null,"abstract":"<div><div>The molecular structure of linear polycyclic hydrocarbon makes pentacyclotetradecane (C<sub>14</sub>H<sub>20</sub>) a candidate for high energy density fuel, with potential applications as a hydrocarbon fuel for aircraft. Results show that the combustion of C<sub>14</sub>H<sub>20</sub> requires activation energies ranging from 93.14 to 123.37 kJ/mol. The main pathway for the initial decomposition of C<sub>14</sub>H<sub>20</sub> involves the cleavage of C<img>C and C<img>H bonds. A significant amount of C<sub>14</sub>H<sub>20</sub> is consumed by the reaction of C<sub>14</sub>H<sub>20</sub> → 2 C<sub>7</sub>H<sub>10</sub>, where the C<img>C bond connecting the two ring compounds is broken and the same ring structure C<sub>7</sub>H<sub>10</sub> is formed. O<sub>2</sub>, OH, and HO<sub>2</sub> contribute significantly to the consumption of C<sub>14</sub>H<sub>20</sub> via pathways such as C<sub>14</sub>H<sub>20</sub> + M → C<sub>14</sub>H<sub>19</sub> + M-H (M = O<sub>2</sub>, OH, HO<sub>2</sub>). The ring-opening reactions of C<sub>14</sub>H<sub>20</sub> mainly occur in six-membered rings rather than five-membered rings. Additionally, the consumption and formation pathways of main products such as C<sub>2</sub>H<sub>4</sub>, C<sub>2</sub>H<sub>2</sub>, and CH<sub>2</sub>O are detailed.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113031"},"PeriodicalIF":2.4,"publicationDate":"2025-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145616142","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}
Pub Date : 2025-11-21DOI: 10.1016/j.chemphys.2025.113035
Navneet Sharma, Kousik Giri
The formation of molecular hydrogen () and its isotopic variants (HD, DH, and D) on a coronene molecule via an Eley-Rideal mechanism is studied using the multiconfiguration time-dependent Hartree method. The calculations are carried out for two- and three-dimensional model systems considering only collinear collisions using a newly developed potential energy surface calculated using the hybrid functional approximation of density functional theory. We report reaction probabilities as a function of collision energy in the range 0–30 meV, relevant to the interstellar medium. The studied reaction is barrierless, leading to a reaction probability close to one, even for low collision energies. We find that the desorbed and its isotopes are vibrationally excited, and the maximum populations at = 3 or 4. The computed vibrational excitation probability values are in good agreement with recent experimental results reported by Latimer et al. (2008) for HD/graphite. The percentage of energy shared by vibration and translation of the product molecule are 42%–62% and 18%–38%, respectively, and 20% of energy is contributed to the surface.
采用多构型时间依赖Hartree方法研究了分子氢（H2）及其同位素变体（HD、DH和D2）在冠烯分子上通过Eley-Rideal机制的形成。利用密度泛函理论的混合泛函近似计算的新发展的势能面，对仅考虑共线碰撞的二维和三维模型系统进行了计算。我们报告了反应概率作为碰撞能量在0-30 meV范围内的函数，与星际介质有关。所研究的反应是无障碍的，即使在低碰撞能量下，反应概率也接近于1。我们发现解吸的H2和它的同位素是振动激发的，在ν = 3或4时最大的居群。计算得到的振动激发概率值与Latimer et al.（2008）最近报道的HD/石墨的实验结果非常吻合。产物分子的振动和平移所共享的能量比例分别为42% ~ 62%和18% ~ 38%，其中20%的能量贡献给了表面。
{"title":"Quantum dynamical study on the formation of molecular hydrogen on a coronene molecule via an Eley-Rideal mechanism","authors":"Navneet Sharma, Kousik Giri","doi":"10.1016/j.chemphys.2025.113035","DOIUrl":"10.1016/j.chemphys.2025.113035","url":null,"abstract":"<div><div>The formation of molecular hydrogen (<span><math><msub><mrow><mi>H</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span>) and its isotopic variants (HD, DH, and D<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>) on a coronene molecule via an Eley-Rideal mechanism is studied using the multiconfiguration time-dependent Hartree method. The calculations are carried out for two- and three-dimensional model systems considering only collinear collisions using a newly developed potential energy surface calculated using the hybrid functional approximation of density functional theory. We report reaction probabilities as a function of collision energy in the range 0–30 meV, relevant to the interstellar medium. The studied reaction is barrierless, leading to a reaction probability close to one, even for low collision energies. We find that the desorbed <span><math><msub><mrow><mi>H</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> and its isotopes are vibrationally excited, and the maximum populations at <span><math><mi>ν</mi></math></span> = 3 or 4. The computed vibrational excitation probability values are in good agreement with recent experimental results reported by Latimer et al. (2008) for HD/graphite. The percentage of energy shared by vibration and translation of the product molecule are 42%–62% and 18%–38%, respectively, and 20% of energy is contributed to the surface.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113035"},"PeriodicalIF":2.4,"publicationDate":"2025-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145571119","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}
Pub Date : 2025-11-19DOI: 10.1016/j.chemphys.2025.113030
Qiqi Niu , Yiqi Pan , Ming Chen , Longfei Sun , Kang Zhang , Yun Zhang , Jing Yan , Wei Qi , Lin Yang , Zhaoxia Dong , Xiaochen Li
CO2 foam plays a pivotal role in the synergistic integration of enhanced oil recovery and carbon geological storage, which is attributed to its ability to control CO2 mobility and accelerate CO2 dissolution-mineralization. However, foams are inherently thermodynamically unstable systems. Notably, CO2 not only undergoes inter-bubble diffusion but also dissolves in aqueous phases, collectively exacerbating foam destabilization. Therefore, it is of great significance to optimize the structure of the foam agent for constructing a highly stable CO2 foam system. In this paper, the properties of CO2 bubble film and the arrangement of molecules on the liquid film were studied through experiments and molecular simulations in a series of conventional surfactant solutions. Specifically, the effects of hydrophobic carbon chains and hydrophilic groups of surfactants on liquid film permeability, interfacial adsorption process, bubble stability, and CO2 molecular behavior were analyzed. The lab results show that the CO2 bubbles in systems containing C16-based quaternary ammonium (TAC-16) and betaine (S16) surfactants exhibited lifespans of 186 and 69 min, respectively, representing 85 and 29 times longer than that of C12-based counterparts (TAC-12 and S12). The liquid film permeability of CO2 bubbles in TAC-16 and S16 were 5.02 and 11.99 cm/min, corresponding to 1/7 and 1/3 of TAC-12 and S12. Furthermore, the adsorption capacities of TAC-16 and S16 were 1.63 and 3.06 mol/m2 at the gas-liquid interface, which were greater than those of TAC-12 and S12. Long-chain surfactants had strong hydrophobic interactions, which enhanced their adsorption and micelle formation capabilities. Long-chain surfactants showed a certain affinity for CO2 molecules and could form a dense adsorption layer at the gas-liquid interface. The results indicate that the long-chain surfactants can delay the diffusion and dissolution of CO2 in the liquid film and have obvious advantages as CO2 foam agents. This work preliminarily reveals the molecular states and interactions within CO₂ foams, providing critical insights for designing and developing CO2 foam agents.
{"title":"Effect of molecular structure of surfactants on its behavioral characteristics at the CO2/water interface","authors":"Qiqi Niu , Yiqi Pan , Ming Chen , Longfei Sun , Kang Zhang , Yun Zhang , Jing Yan , Wei Qi , Lin Yang , Zhaoxia Dong , Xiaochen Li","doi":"10.1016/j.chemphys.2025.113030","DOIUrl":"10.1016/j.chemphys.2025.113030","url":null,"abstract":"<div><div>CO<sub>2</sub> foam plays a pivotal role in the synergistic integration of enhanced oil recovery and carbon geological storage, which is attributed to its ability to control CO<sub>2</sub> mobility and accelerate CO<sub>2</sub> dissolution-mineralization. However, foams are inherently thermodynamically unstable systems. Notably, CO<sub>2</sub> not only undergoes inter-bubble diffusion but also dissolves in aqueous phases, collectively exacerbating foam destabilization. Therefore, it is of great significance to optimize the structure of the foam agent for constructing a highly stable CO<sub>2</sub> foam system. In this paper, the properties of CO<sub>2</sub> bubble film and the arrangement of molecules on the liquid film were studied through experiments and molecular simulations in a series of conventional surfactant solutions. Specifically, the effects of hydrophobic carbon chains and hydrophilic groups of surfactants on liquid film permeability, interfacial adsorption process, bubble stability, and CO<sub>2</sub> molecular behavior were analyzed. The lab results show that the CO<sub>2</sub> bubbles in systems containing C16-based quaternary ammonium (TAC-16) and betaine (S16) surfactants exhibited lifespans of 186 and 69 min, respectively, representing 85 and 29 times longer than that of C12-based counterparts (TAC-12 and S12). The liquid film permeability of CO<sub>2</sub> bubbles in TAC-16 and S16 were 5.02 and 11.99 cm/min, corresponding to 1/7 and 1/3 of TAC-12 and S12. Furthermore, the adsorption capacities of TAC-16 and S16 were 1.63 and 3.06 mol/m<sup>2</sup> at the gas-liquid interface, which were greater than those of TAC-12 and S12. Long-chain surfactants had strong hydrophobic interactions, which enhanced their adsorption and micelle formation capabilities. Long-chain surfactants showed a certain affinity for CO<sub>2</sub> molecules and could form a dense adsorption layer at the gas-liquid interface. The results indicate that the long-chain surfactants can delay the diffusion and dissolution of CO<sub>2</sub> in the liquid film and have obvious advantages as CO<sub>2</sub> foam agents. This work preliminarily reveals the molecular states and interactions within CO₂ foams, providing critical insights for designing and developing CO<sub>2</sub> foam agents.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113030"},"PeriodicalIF":2.4,"publicationDate":"2025-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145571117","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}
The significant waste heat released from daily fossil fuel combustion contributes to global warming, which thereby necessitates direct waste heat-to-electricity conversion. This work presents a comprehensive first-principles investigation of the electronic, optoelectronic, and thermoelectric properties of the HfRhP half-Heusler compound for efficient energy harvesting. The investigation employed Density Functional Theory within the Generalized Gradient Approximation using the Perdew–Burke–Ernzerhof exchange–correlation functional. The calculations confirm the phase of HfRhP as the most energetically stable, with an equilibrium lattice parameter of and a direct band gap of . From the elastic constants and moduli, HfRhP is found to be ductile and highly resistant to linear compression. HfRhP is mechanically and thermodynamically stable. Seebeck coefficient of HfRhP is and figure of merit () is 0.78. HfRhP has a high absorption coefficient and strong interband transition. These results reveal that HfRhP is high performance thermoelectric and optoelectronic candidate.
{"title":"First-principles calculations to Investigate structural, Electronic, Optoelectronic, and Thermoelectric properties of HfRhP half-Heusler compound","authors":"M.K. Bamgbose , G.T. Solola , O.I. Atobatele , C.O. Ilabija , J.M. Whetode , K.A. Ogunmoye","doi":"10.1016/j.chemphys.2025.113023","DOIUrl":"10.1016/j.chemphys.2025.113023","url":null,"abstract":"<div><div>The significant waste heat released from daily fossil fuel combustion contributes to global warming, which thereby necessitates direct waste heat-to-electricity conversion. This work presents a comprehensive first-principles investigation of the electronic, optoelectronic, and thermoelectric properties of the HfRhP half-Heusler compound for efficient energy harvesting. The investigation employed Density Functional Theory within the Generalized Gradient Approximation using the Perdew–Burke–Ernzerhof exchange–correlation functional. The calculations confirm the <span><math><mi>γ</mi></math></span> phase of HfRhP as the most energetically stable, with an equilibrium lattice parameter of <span><math><mrow><mn>5</mn><mo>.</mo><mn>93</mn><mtext>Å</mtext></mrow></math></span> and a direct band gap of <span><math><mrow><mn>0</mn><mo>.</mo><mn>89</mn><mtext>eV</mtext></mrow></math></span>. From the elastic constants and moduli, HfRhP is found to be ductile and highly resistant to linear compression. HfRhP is mechanically and thermodynamically stable. Seebeck coefficient of HfRhP is <span><math><mrow><mn>531</mn><mo>.</mo><mn>6</mn><mtext></mtext><mi>μ</mi><mtext>V/K</mtext></mrow></math></span> and figure of merit (<span><math><mrow><mi>Z</mi><mi>T</mi></mrow></math></span>) is 0.78. HfRhP has a high absorption coefficient and strong interband transition. These results reveal that HfRhP is high performance thermoelectric and optoelectronic candidate.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"602 ","pages":"Article 113023"},"PeriodicalIF":2.4,"publicationDate":"2025-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145576682","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}
Pub Date : 2025-11-15DOI: 10.1016/j.chemphys.2025.113022
Evren Görkem Özdemir , Wisam Ayad Ahmed Ahmed
The ferromagnetic phases of LiCrZ3 (Z = Cl, Br, I) single perovskites are the most stable magnetic phases. Each single perovskite was obtained as an elastically stable material, and each material was ductile. The total magnetic moment values were obtained as 4.00 μB/f.u. for LiCrZ3. The most partial contributions in each group came from Cr-transition metals. LiCrZ3 materials exhibit a true half-metallic nature, displaying metallic behavior in up-spin orientations and semiconducting behavior in down-spin orientations. Thermodynamic calculations depending on temperature and pressure have been performed. The results of structural, electronic, elastic, and thermodynamic calculations, such as volume, Debye temperatures, and bulk modulus, are consistent. Heat capacity values take their constant values after 300 K for LiCrCl3. While the remarkable electronic, magnetic, elastic, and thermodynamic properties of LiCrZ3 (Z = Cl, Br, I) single perovskites make them suitable for spintronic technologies, their optical properties will also guide their use in optoelectronic technologies.
{"title":"Comprehensive analysis of half-metallic, mechanical, electronic, thermodynamic, and optical properties of single perovskites LiCrZ3 (Z = Cl, Br, I)","authors":"Evren Görkem Özdemir , Wisam Ayad Ahmed Ahmed","doi":"10.1016/j.chemphys.2025.113022","DOIUrl":"10.1016/j.chemphys.2025.113022","url":null,"abstract":"<div><div>The ferromagnetic phases of LiCrZ<sub>3</sub> (Z = Cl, Br, I) single perovskites are the most stable magnetic phases. Each single perovskite was obtained as an elastically stable material, and each material was ductile. The total magnetic moment values were obtained as 4.00 μ<sub>B</sub>/f.u. for LiCrZ<sub>3</sub>. The most partial contributions in each group came from Cr-transition metals. LiCrZ<sub>3</sub> materials exhibit a true half-metallic nature, displaying metallic behavior in up-spin orientations and semiconducting behavior in down-spin orientations. Thermodynamic calculations depending on temperature and pressure have been performed. The results of structural, electronic, elastic, and thermodynamic calculations, such as volume, Debye temperatures, and bulk modulus, are consistent. Heat capacity values take their constant values after 300 K for LiCrCl<sub>3</sub>. While the remarkable electronic, magnetic, elastic, and thermodynamic properties of LiCrZ<sub>3</sub> (Z = Cl, Br, I) single perovskites make them suitable for spintronic technologies, their optical properties will also guide their use in optoelectronic technologies.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"602 ","pages":"Article 113022"},"PeriodicalIF":2.4,"publicationDate":"2025-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145576683","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}
Pub Date : 2025-11-15DOI: 10.1016/j.chemphys.2025.113026
Yanqiao Dong , Junfang Liu
To enhance the performance of bentonite-based barrier systems under heavy metal contamination, this study introduced corn straw biochar as an adsorptive amendment into polymer-modified calcium bentonite, successfully developing a polymer-modified calcium bentonite-biochar composite barrier material (PB8@C8). Through systematic evaluation of compressive strength, permeability coefficient, swell index, and adsorption performance, the optimal biochar content was determined to be 8 %. At this ratio, the material exhibited significant improvements in permeability coefficient, swell index, and adsorption capacity. Although the compressive strength slightly decreased, it still met the engineering requirement of 103.4 kPa. Microstructural characterization techniques such as XRD, SEM, FTIR, and BET confirmed the successful incorporation of biochar into the modified calcium bentonite, introducing abundant hydroxyl and carboxyl functional groups as well as a larger specific surface area, thereby enhancing the adsorption performance. Analysis of the Pb2+ adsorption behavior indicated that the adsorption process of PB8@C8 better conformed to the pseudo-second-order kinetic model and the Langmuir isotherm model, suggesting monolayer chemical adsorption as the dominant mechanism. Under the conditions of pH = 6, an adsorbent dosage of 0.25 g, and an initial Pb2+ concentration of 500 mg/L, the adsorption capacity of PB8@C8 for Pb2+ reached 195.98 mg/g.
{"title":"Adsorption and resistance properties of Pb2+ by modified calcium bentonite @ biochar composite barrier","authors":"Yanqiao Dong , Junfang Liu","doi":"10.1016/j.chemphys.2025.113026","DOIUrl":"10.1016/j.chemphys.2025.113026","url":null,"abstract":"<div><div>To enhance the performance of bentonite-based barrier systems under heavy metal contamination, this study introduced corn straw biochar as an adsorptive amendment into polymer-modified calcium bentonite, successfully developing a polymer-modified calcium bentonite-biochar composite barrier material (PB8@C8). Through systematic evaluation of compressive strength, permeability coefficient, swell index, and adsorption performance, the optimal biochar content was determined to be 8 %. At this ratio, the material exhibited significant improvements in permeability coefficient, swell index, and adsorption capacity. Although the compressive strength slightly decreased, it still met the engineering requirement of 103.4 kPa. Microstructural characterization techniques such as XRD, SEM, FTIR, and BET confirmed the successful incorporation of biochar into the modified calcium bentonite, introducing abundant hydroxyl and carboxyl functional groups as well as a larger specific surface area, thereby enhancing the adsorption performance. Analysis of the Pb<sup>2+</sup> adsorption behavior indicated that the adsorption process of PB8@C8 better conformed to the pseudo-second-order kinetic model and the Langmuir isotherm model, suggesting monolayer chemical adsorption as the dominant mechanism. Under the conditions of pH = 6, an adsorbent dosage of 0.25 g, and an initial Pb<sup>2+</sup> concentration of 500 mg/L, the adsorption capacity of PB8@C8 for Pb<sup>2+</sup> reached 195.98 mg/g.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"602 ","pages":"Article 113026"},"PeriodicalIF":2.4,"publicationDate":"2025-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145576684","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}
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