Crystal Growth & Design最新文献

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Crystal and Molecular Structure of Guaiazulene and Its Potassium Crown Ether Salt: A Conglomerate 愈创氮烯及其钾冠醚盐的晶体和分子结构:一个砾岩
IF 3.2 2区 化学
Crystal Growth & Design Pub Date : 2025-06-10 DOI: 10.1021/acs.cgd.4c0176010.1021/acs.cgd.4c01760
Ivan Bernal, Roger A. Lalancette*, Skye Fortier, Manual Saucedo-Canas and Pavel Kucheryavy, 
{"title":"Crystal and Molecular Structure of Guaiazulene and Its Potassium Crown Ether Salt: A Conglomerate","authors":"Ivan Bernal,&nbsp;Roger A. Lalancette*,&nbsp;Skye Fortier,&nbsp;Manual Saucedo-Canas and Pavel Kucheryavy,&nbsp;","doi":"10.1021/acs.cgd.4c0176010.1021/acs.cgd.4c01760","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01760https://doi.org/10.1021/acs.cgd.4c01760","url":null,"abstract":"<p >The Karplus–Fraenkel theory of electron spin densities was put to the test in an early paper on monomeric azulene (±) radical ions by combining cyclic voltammetry and electron spin resonance. The results were then used to make a comparison with the predicted bond-angle variation of the σ–π interaction parameters (Q’s). Unfortunately, the structure of the azulene molecule monomer was not known at the time since it is a tightly held dimer. Recently, the mononuclear anion radical of guaiazulene was prepared by some of us, and the data from the synthesis, solution NMR, and crystallographic data were combined into a single coherent unit, comparing all of the relevant observations from the individual experiments. The resulting amalgamation and interpretation of the combined data are presented below.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 12","pages":"4178–4184 4178–4184"},"PeriodicalIF":3.2,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144305863","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Tuning Zeolite Crystal Composition and Morphology for Biomedical Applications 生物医学应用中沸石晶体组成和形态的调整
IF 3.2 2区 化学
Crystal Growth & Design Pub Date : 2025-06-09 DOI: 10.1021/acs.cgd.5c0026310.1021/acs.cgd.5c00263
Gaëtan Lutzweiler*, Konul Bashirova and Benoît Louis*, 
{"title":"Tuning Zeolite Crystal Composition and Morphology for Biomedical Applications","authors":"Gaëtan Lutzweiler*,&nbsp;Konul Bashirova and Benoît Louis*,&nbsp;","doi":"10.1021/acs.cgd.5c0026310.1021/acs.cgd.5c00263","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00263https://doi.org/10.1021/acs.cgd.5c00263","url":null,"abstract":"<p >This account aims to report the (often) disregarded impact of zeolite crystal morphology, along with its chemical composition, on applications in the health sector. In recent years, a few groups have developed several strategies to better control zeolite crystal size as well as crystal habit. We have therefore been tempted to select and give an overview of those seminal studies, with the hope that they can serve as a source of inspiration for researchers to design new porous materials for different sectors of applications. To open the way, we are focusing our study on emerging applications related to the biomedical sector.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 12","pages":"4089–4099 4089–4099"},"PeriodicalIF":3.2,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144305649","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Paddlewheel-Type Diruthenium(II,II) Naphthyridine Complexes with π-Conjugated Aromatic Carboxylate Ligands 与π共轭芳羧酸配体的桨轮型二钌(II,II)萘配合物
IF 3.2 2区 化学
Crystal Growth & Design Pub Date : 2025-06-09 DOI: 10.1021/acs.cgd.5c0036510.1021/acs.cgd.5c00365
Nozomi Tada, Natsumi Yano, Yoshiki Mizogami, Kanami Matsubara, Makoto Handa* and Yusuke Kataoka*, 
{"title":"Paddlewheel-Type Diruthenium(II,II) Naphthyridine Complexes with π-Conjugated Aromatic Carboxylate Ligands","authors":"Nozomi Tada,&nbsp;Natsumi Yano,&nbsp;Yoshiki Mizogami,&nbsp;Kanami Matsubara,&nbsp;Makoto Handa* and Yusuke Kataoka*,&nbsp;","doi":"10.1021/acs.cgd.5c0036510.1021/acs.cgd.5c00365","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00365https://doi.org/10.1021/acs.cgd.5c00365","url":null,"abstract":"<p >Three heteroleptic diruthenium (Ru<sub>2</sub>) complexes bridged by 1,8-naphtyridine-2-carboxylate (npc) and π-conjugated aromatic carboxylate ligands, [Ru<sub>2</sub>(npc)<sub>2</sub>(O<sub>2</sub>CNap)<sub>2</sub>] (<b>3</b>; <sup>–</sup>O<sub>2</sub>CNap = 1-naphthalenecarboxylate), [Ru<sub>2</sub>(npc)<sub>2</sub>(O<sub>2</sub>CAnt)<sub>2</sub>] (<b>4</b>; <sup>–</sup>O<sub>2</sub>CAnt = 9-anthracenecarboxylate), and [Ru<sub>2</sub>(npc)<sub>2</sub>(O<sub>2</sub>CPyr)<sub>2</sub>] (<b>5</b>; <sup>–</sup>O<sub>2</sub>CPyr = 1-pyrenecarboxylate), were prepared by carboxylate–exchange reactions of [Ru<sub>2</sub>(npc)<sub>2</sub>(O<sub>2</sub>CMe)<sub>2</sub>] (<b>1</b>) with the corresponding carboxylic acids. Paramagnetic <sup>1</sup>H NMR, ESI-MS, elemental analyses, and single crystal X-ray diffraction analyses revealed that the molecular structures of <b>3</b>–<b>5</b> form a “paddlewheel-type” structure, in which two npc and two aromatic carboxylate ligands were coordinated to a Ru<sub>2</sub> core with a <i>cis</i>–2:2-arrangement. Variable-temperature magnetic susceptibility measurements of <b>3</b>–<b>5</b> showed large zero-field splitting of the triplet ground state of the Ru<sub>2</sub><sup>4+</sup> core (<i>D</i> = 250, 270, and 257 cm<sup>–1</sup>, respectively). Density functional theory calculations revealed that the electronic configuration of the Ru<sub>2</sub> core in <b>3</b>–<b>5</b> was π<sup>4</sup>δ<sup>2</sup>σ<sup>2</sup>δ*<sup>2</sup>π*<sup>2</sup>, which was the same configuration as that of [Ru<sub>2</sub>(npc)<sub>2</sub>(O<sub>2</sub>CPh)<sub>2</sub>] (<b>2</b>; <sup>–</sup>O<sub>2</sub>CPh = benzoate). The absorption spectra of <b>3</b>–<b>5</b> in DMF showed the intense visible absorption bands at 500–800 nm, which were due to the metal–to–ligand charge transfer (MLCT) from the Ru<sub>2</sub> core to the npc ligands. The cyclic voltammetry diagrams of <b>3</b>–<b>5</b> exhibited two reversible reduction waves and one reversible oxidation wave, corresponding to the reduction of two npc ligands and the oxidation of the Ru<sub>2</sub> core, respectively.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 12","pages":"4458–4465 4458–4465"},"PeriodicalIF":3.2,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144305867","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Compressive Strain of La Induced in ZnO Nanorods by Interstitial Site Passivation for Enhanced Charge Carrier Transport Mechanism ZnO纳米棒间位钝化诱导La压缩应变增强载流子输运机制
IF 3.2 2区 化学
Crystal Growth & Design Pub Date : 2025-06-09 DOI: 10.1021/acs.cgd.4c0135910.1021/acs.cgd.4c01359
Nurul Aliyah Zainal Abidin, Faiz Arith*, Ahmad Syahiman Mohd Shah, Sami Ramadan, Ahmad Nizamuddin Muhammad Mustafa, Nur Ezyanie Safie, Mohd Asyadi Azam, Marzaini Rashid and Puvaneswaran Chelvanathan, 
{"title":"Compressive Strain of La Induced in ZnO Nanorods by Interstitial Site Passivation for Enhanced Charge Carrier Transport Mechanism","authors":"Nurul Aliyah Zainal Abidin,&nbsp;Faiz Arith*,&nbsp;Ahmad Syahiman Mohd Shah,&nbsp;Sami Ramadan,&nbsp;Ahmad Nizamuddin Muhammad Mustafa,&nbsp;Nur Ezyanie Safie,&nbsp;Mohd Asyadi Azam,&nbsp;Marzaini Rashid and Puvaneswaran Chelvanathan,&nbsp;","doi":"10.1021/acs.cgd.4c0135910.1021/acs.cgd.4c01359","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01359https://doi.org/10.1021/acs.cgd.4c01359","url":null,"abstract":"<p >Zinc oxide (ZnO) nanorods (NRs) doped with lanthanum (La) were synthesized via a low-temperature 90 °C hydrothermal method to investigate defect passivation and charge transport enhancement. Structural and spectroscopic characterization reveals that La<sup>3+</sup> preferentially adsorbs at ZnO surfaces and grain boundaries, inducing compressive strain that suppresses defect formation without lattice substitution. Morphological studies demonstrate improved surface uniformity in La-doped NRs, while Raman spectroscopy shows reduced defect-related modes at 1 mol % La doping. XPS analysis confirms interfacial La<sup>3+</sup> localization through characteristic 3.5 eV satellite features and minimal binding energy shifts of merely 0.2 eV. The optimal 1 mol % La-doped ZnO exhibits a conductivity of 5.46 S/m at 3.25 eV bandgap with a 4.6% improvement over high-temperature (&gt;300 °C) synthesized La-ZnO references. While pristine ZnO shows higher absolute conductivity, these results demonstrate that low-temperature hydrothermal processing can achieve comparable electronic property enhancement to conventional high-temperature methods. This work provides fundamental insights into interfacial doping strategies for ZnO-based materials, with potential implications for optoelectronic applications.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 12","pages":"4126–4139 4126–4139"},"PeriodicalIF":3.2,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144306094","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A Water-Stable Zero-Dimensional Organic–Inorganic Metal Halide Hybrid with White Light Emission for Solid-State Lighting 一种用于固态照明的具有白光发射的水稳定零维有机-无机金属卤化物杂化
IF 3.2 2区 化学
Crystal Growth & Design Pub Date : 2025-06-09 DOI: 10.1021/acs.cgd.5c0032610.1021/acs.cgd.5c00326
Yunyun Li, Tong Zhao, Ya-Jie Hu, Dong-Hao Zhang, Min Zhang, Xin-Yi Zhang, He-Zhi Liu, Yu-Yin Wang*, Ni Luo and Guoming Lin*, 
{"title":"A Water-Stable Zero-Dimensional Organic–Inorganic Metal Halide Hybrid with White Light Emission for Solid-State Lighting","authors":"Yunyun Li,&nbsp;Tong Zhao,&nbsp;Ya-Jie Hu,&nbsp;Dong-Hao Zhang,&nbsp;Min Zhang,&nbsp;Xin-Yi Zhang,&nbsp;He-Zhi Liu,&nbsp;Yu-Yin Wang*,&nbsp;Ni Luo and Guoming Lin*,&nbsp;","doi":"10.1021/acs.cgd.5c0032610.1021/acs.cgd.5c00326","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00326https://doi.org/10.1021/acs.cgd.5c00326","url":null,"abstract":"<p >Organic–inorganic hybrid halide materials have emerged as promising candidates for advanced optoelectronic applications due to their unique structural and optical properties. In this study, we explored the photoluminescence (PL) properties, stability, and photophysical mechanism of [EMPA]<sub>2</sub>Pb<sub>3</sub>Br<sub>12</sub> crystal, (EMPA = 5-((4-ethylpiperazin-1-yl)methyl)pyridin-2-amine). This zero-dimensional hybrid halide exhibits broad white-light emission with a high photoluminescence quantum yield of 19.0% and a high color rendering index (CRI) of 90. Temperature-dependent PL spectra reveal a dual-emission mechanism, where delocalized excitons dominate at room temperature, while self-trapped excitons contribute significantly at lower temperatures due to lattice relaxation and suppressed nonradiative decay. White-light-emitting diode devices fabricated using [EMPA]<sub>2</sub>Pb<sub>3</sub>Br<sub>12</sub> as a phosphor achieve bright white light with CRI of 89. These findings highlight [EMPA]<sub>2</sub>Pb<sub>3</sub>Br<sub>12</sub> as a promising candidate for next-generation solid-state lighting and display technologies, combining high performance with remarkable durability.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 12","pages":"4441–4449 4441–4449"},"PeriodicalIF":3.2,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144305840","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Mechanical Flexibility, Photosalience, and Acidochromism of Benzylidene Indanone-Based Molecular Crystals 苄基吲哚酮分子晶体的机械弹性、光显着性和酸致变色性
IF 3.2 2区 化学
Crystal Growth & Design Pub Date : 2025-06-09 DOI: 10.1021/acs.cgd.5c0038910.1021/acs.cgd.5c00389
Riyaaz Ahamed, Aritra Bhowmik, Manish Kumar Mishra* and Soumyajit Ghosh*, 
{"title":"Mechanical Flexibility, Photosalience, and Acidochromism of Benzylidene Indanone-Based Molecular Crystals","authors":"Riyaaz Ahamed,&nbsp;Aritra Bhowmik,&nbsp;Manish Kumar Mishra* and Soumyajit Ghosh*,&nbsp;","doi":"10.1021/acs.cgd.5c0038910.1021/acs.cgd.5c00389","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00389https://doi.org/10.1021/acs.cgd.5c00389","url":null,"abstract":"<p >Molecular crystals that respond to multiple external stimuli are of great interest in smart, responsive materials in various fields. However, the integration of multiple responsive properties within the same crystal still remains a significant challenge for materials scientists due to the complex structural and electronic interactions. Previous studies on benzylidene indanone-based molecular crystals have shown only mechanical plasticity; however, we design crystals to elicit diverse responses to external stimuli, including mechanical stress, light, and acid vapor. Herein, we report two benzylidene indanone derivative-based crystals <b>1</b> and <b>2</b>. Crystal <b>1</b> is mechanically brittle and exhibits light-induced photosalient splitting and jumping, attributed to [2 + 2] cycloaddition facilitated by the presence of a vinyl moiety. On the other hand, crystal <b>2</b> demonstrates anisotropic mechanical flexibility, exhibiting elasticity on one face and plasticity on alternate faces. Furthermore, crystals <b>1</b> and <b>2</b> both display reversible acidochromism in response to acid vapor. A detailed structure–property correlation has been established to elucidate the distinct mechanical responses of these molecular crystals. The development of such multistimuli-responsive smart materials holds significant potential for applications in flexible acid sensors, multifunctional responsive smart devices, and actuators, paving the way for advanced smart or intelligent molecular materials with tunable mechanical and optical properties.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 12","pages":"4481–4493 4481–4493"},"PeriodicalIF":3.2,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144305871","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Cocrystallization of Aromatic (Di)amines with Nitrobenzene Acceptors Leading to the Charge-Transfer Assemblies with Extended Near-Infrared Absorption 芳香(二)胺与硝基苯受体共结晶导致具有扩展近红外吸收的电荷转移组装
IF 3.2 2区 化学
Crystal Growth & Design Pub Date : 2025-06-06 DOI: 10.1021/acs.cgd.5c0061310.1021/acs.cgd.5c00613
Isaac Sarfo, Matthias Zeller and Sergiy V. Rosokha*, 
{"title":"Cocrystallization of Aromatic (Di)amines with Nitrobenzene Acceptors Leading to the Charge-Transfer Assemblies with Extended Near-Infrared Absorption","authors":"Isaac Sarfo,&nbsp;Matthias Zeller and Sergiy V. Rosokha*,&nbsp;","doi":"10.1021/acs.cgd.5c0061310.1021/acs.cgd.5c00613","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00613https://doi.org/10.1021/acs.cgd.5c00613","url":null,"abstract":"<p >Molecular materials exhibiting absorption in the near-infrared region are of significant interest for the development of optoelectronic devices. A series of solid-state donor–acceptor associations were prepared and examined via a combination of X-ray structural and UV–vis-NIR measurements. Spectral and electrochemical studies, as well as computational analysis of the corresponding complexes and reactants, were performed in solution and in silico. In particular, cocrystallization of N,N,N’,N’-tetramethyl-<i>p</i>-phenylenediamine and related aromatic amines with trinitrobenzene or bromodinitrobenzene produced π-stacks of alternating donors and acceptors. The intermolecular C···C and C···N distances in these stacks were shorter than the van der Waals separations (except in the complexes of dodecahydro-3a,9a-diazaperylene, where propylene linkers prevent close contact between donors and acceptors). These cocrystals exhibit strong absorptions in the near-infrared (NIR) range, with optical gaps varying from approximately 0.8 to 1.7 eV. These values are about 1 eV lower than the energies of the absorption bands of the corresponding 1:1 donor–acceptor complexes in solution. The spectral characteristics of the solid-state and solution-phase associations, as well as the binding energies determined through computational analysis, correlate with the differences in the oxidation potentials of the donors and the reduction potentials of the acceptors. These findings confirmed the charge-transfer nature of these interactions. Energy decomposition analysis revealed, however, that orbital (charge-transfer) interactions contribute only about 20% of the attractive energy in all of these complexes, while the remainder is provided by (roughly equal in magnitude) dispersion and electrostatic interactions.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 12","pages":"4636–4645 4636–4645"},"PeriodicalIF":3.2,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144306074","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Molecular Assemblies of Pyrazole-Tetrazole-Pyrimidine: Heat-Resistant Energetic Materials Engineered by π-Conjugation Extension and Directional Hydrogen-Bonding Synergy 吡唑-四唑-嘧啶的分子组装:π共轭延伸和定向氢键协同工程的耐热能材料
IF 3.2 2区 化学
Crystal Growth & Design Pub Date : 2025-06-06 DOI: 10.1021/acs.cgd.5c0018910.1021/acs.cgd.5c00189
Ruyi Lu, Ningning Du, Shuaijie Jiang, Ming Lu and Pengcheng Wang*, 
{"title":"Molecular Assemblies of Pyrazole-Tetrazole-Pyrimidine: Heat-Resistant Energetic Materials Engineered by π-Conjugation Extension and Directional Hydrogen-Bonding Synergy","authors":"Ruyi Lu,&nbsp;Ningning Du,&nbsp;Shuaijie Jiang,&nbsp;Ming Lu and Pengcheng Wang*,&nbsp;","doi":"10.1021/acs.cgd.5c0018910.1021/acs.cgd.5c00189","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00189https://doi.org/10.1021/acs.cgd.5c00189","url":null,"abstract":"<p >The development of thermally stable explosives with simple synthesis and high performance remains a key challenge in energetic materials research. This study synthesized two nitrogen-rich heterocyclic compounds through structural conjugation strategies: tetrazole derivative <b>1</b> and nitro-pyrazole derivative <b>4</b>. Both materials exhibited exceptional thermal stability (<i>T</i><sub>d</sub> = 305 and 356 °C, respectively), comparable to benchmark materials TATB (<i>T</i><sub>d</sub> = 350.0 °C) and HNS (<i>T</i><sub>d</sub> = 318.0 °C). Their energetic performance showed balanced characteristics with detonation velocities (<i>D</i><sub>v</sub>) of 8553 m·s<sup>–1</sup> (<b>1</b>) and 8607 m·s<sup>–1</sup> (<b>4</b>), combined with low sensitivity (IS ≥ 35 J, FS = 360 N). Six high-energy derivatives (<b>2</b>, <b>3</b>, <b>3–1</b> to <b>3–3</b>, <b>5</b>) were further developed based on these frameworks. The conjugation effects and hydrogen-bonding interactions revealed in this work establish a new design paradigm for achieving simultaneous optimization of thermal stability and detonation performance in advanced energetic materials.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 12","pages":"4304–4315 4304–4315"},"PeriodicalIF":3.2,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144305651","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Molecular Dynamics Insights into Surfactant-Regulated Methane Hydrate Nucleation and Growth: Comparative Roles of Sodium Oleate and Hydroxylated Sodium Oleate 表面活性剂调控甲烷水合物成核和生长的分子动力学研究:油酸钠和羟基化油酸钠的比较作用
IF 3.2 2区 化学
Crystal Growth & Design Pub Date : 2025-06-06 DOI: 10.1021/acs.cgd.5c0030110.1021/acs.cgd.5c00301
Yang Liu*, Abdolreza Farhadian*, Cong Chen, Zherui Chen, Xi Chen, Liu Yang and Haitao Wang, 
{"title":"Molecular Dynamics Insights into Surfactant-Regulated Methane Hydrate Nucleation and Growth: Comparative Roles of Sodium Oleate and Hydroxylated Sodium Oleate","authors":"Yang Liu*,&nbsp;Abdolreza Farhadian*,&nbsp;Cong Chen,&nbsp;Zherui Chen,&nbsp;Xi Chen,&nbsp;Liu Yang and Haitao Wang,&nbsp;","doi":"10.1021/acs.cgd.5c0030110.1021/acs.cgd.5c00301","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00301https://doi.org/10.1021/acs.cgd.5c00301","url":null,"abstract":"<p >Natural gas hydrates, a promising solution for clean energy utilization and advanced gas storage, face significant challenges in controlled formation due to their inherently slow formation kinetics. This study employs molecular dynamics simulations to unravel the regulatory roles of sodium oleate (SO) and hydroxylated sodium oleate (HSO) in methane hydrate nucleation and growth. The findings reveal that the influence of SO and HSO on the formation of hydrates is phased. The early methane bubble expansion in SO/HSO systems delays the process of hydrate nucleation, mirroring experimental observations of foaming effects. In the later stage, SO and HSO facilitate hydrate cage stabilization through hydrophobic tail embedding and cooperative three-molecule clustering, accelerating formation kinetics. Hydroxylation in HSO enhances interfacial activity by enabling tail penetration into bubbles, reducing interfacial tension, dynamically altering bubble and hydrate growth pathways, and establishing a stable methane reservoir that sustains hydrate formation in later stages. As a result, HSO achieves superior late-stage performance with higher hydrate cage numbers and exceptional occupancy (specifically, HSO-round 2 and 3), which demonstrates an enhanced methane storage capacity. By advancing molecular-level control over hydrate nucleation and stability, this work provides a foundation for optimizing gas storage technologies and designing tailored surfactants to meet specific hydrate formation and stabilization requirements.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 12","pages":"4426–4440 4426–4440"},"PeriodicalIF":3.2,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144305778","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Alloying-Induced Crystal-Phase Transition in InxGaySez Alloys Grown on C-Sapphire Substrates by Molecular Beam Epitaxy: Implication for Next-Generation Optoelectronics 分子束外延生长在c -蓝宝石衬底上的InxGaySez合金的合金诱导晶相转变:对下一代光电子学的启示
IF 3.2 2区 化学
Crystal Growth & Design Pub Date : 2025-06-06 DOI: 10.1021/acs.cgd.4c0175010.1021/acs.cgd.4c01750
Thi Bich Tuyen Huynh, Quynh Trang Tran, Nhu Quynh Diep*, Hong-Jyun Wang, Chun-Yen Lin, Umeshwar Reddy Nallasani, Wu-Ching Chou*, Thanh Tra Vu and Van-Qui Le, 
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