Crystal Growth & Design最新文献

{"title":"","authors":"William B. Stoll, Peter A. Banks, Steven G. Dannenberg, Rory Waterman, Luca Catalano and Michael T. Ruggiero*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 11","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":3.2,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.cgd.5c00007","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144343333","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Melting Point Prediction of Organic Crystals Using Direct Molecular Dynamics Simulations","authors":"Nahyun Chi,&nbsp;Jungim Han,&nbsp;Joonghee Won and Jun Soo Kim*,&nbsp;","doi":"10.1021/acs.cgd.4c0175310.1021/acs.cgd.4c01753","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01753https://doi.org/10.1021/acs.cgd.4c01753","url":null,"abstract":"<p >Accurate melting point prediction is essential for investigating the molecular mechanisms of crystal growth and melting using molecular dynamics (MD) simulations. Here, we assess melting point predictions from direct MD simulations of nitromethane and acetic acid. This study has three objectives: to evaluate popular force fields (CGenFF, OPLS, GAFF), to assess various MD approaches (simulations of solid/liquid, vapor/solid/liquid/vapor, vapor/solid/vapor, and solid alone), and to compare the crystal growth and melting of both compounds, focusing specifically on the time scale and anisotropy. Our results indicate that none of the popular force fields accurately predict melting points, highlighting the need for improvement. All MD simulation approaches yielded consistent melting points of either compound, except for the solid-alone simulation, while continuous heating of the vapor/solid/vapor system proved effective. The time scales of crystal growth and melting differ significantly between the molecules: 20 ns for nitromethane and 200 ns for acetic acid. Anisotropy in crystal growth and melting is non-negligible and much more pronounced for acetic acid compared to nitromethane. These findings offer practical considerations for simulating melting phenomena in molecular crystals using MD.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 12","pages":"4169–4177 4169–4177"},"PeriodicalIF":3.2,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144305967","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}

{"title":"","authors":"Hiroyasu Katsuno*,&nbsp; and ,&nbsp;Makio Uwaha*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 11","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":3.2,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.cgd.5c00128","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144343326","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Feiyan Xie,&nbsp;Junqiang Gu,&nbsp;Jie Zhang,&nbsp;Yintong Chen,&nbsp;Run Yin and Junhao Li*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 11","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":3.2,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.cgd.5c00508","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144343327","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Kimitaka Higuchi*,&nbsp;Tomoharu Tokunaga*,&nbsp;Toshiki Sato and Takahisa Yamamoto,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 11","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":3.2,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.cgd.5c00148","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144343328","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Lohith Kotte,&nbsp;Anshu Anshu,&nbsp;Hari Priya Sripadi,&nbsp;Rahul Suryavanshi,&nbsp;Tejaswi Somarowthu,&nbsp;Sandip B. Bharate,&nbsp;Akella V. S. Sarma,&nbsp;Jagadeesh Bharatam*,&nbsp;Sai Balaji Andugulapati*,&nbsp;Ramakrishna Sistla* and Jagadeesh Babu Nanubolu*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 11","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":3.2,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.cgd.5c00245","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144343335","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Understanding the Nature and Energetics of C–H···F Interactions in Crystalline Propamides","authors":"Pratik Dey,&nbsp;Rohit Bhowal,&nbsp;Saikat Kumar Seth* and Deepak Chopra*,&nbsp;","doi":"10.1021/acs.cgd.5c0015210.1021/acs.cgd.5c00152","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00152https://doi.org/10.1021/acs.cgd.5c00152","url":null,"abstract":"<p >Intermolecular interactions play a pivotal role in crystal engineering, enabling the creation of novel materials with tailored properties. While strong hydrogen bonds have traditionally been the primary focus, recent attention has shifted toward weaker interactions, such as C–H···F interactions. Fluorine, previously believed to be incapable of forming hydrogen bonds, has now been recognized for its ability to engage in weak C–H···F interactions, significantly influencing crystal packing. This study explores the intricate nature of C–H···F interactions and their relationship in the presence of other intermolecular interactions. We have synthesized and structurally characterized six new fluorine-containing organic compounds and examined how the positions of fluorine and trifluoromethyl groups (<i>ortho</i>, <i>meta</i>, and <i>para</i>) affect intermolecular interactions. The solid-state structures of these compounds have been explored by investigating the noncovalent interactions present in the crystal. The weak C–H···F interactions, shaped by the electronic environment and the acidity of the donor hydrogen atoms, contribute to the enhanced stability of the crystal structure. To quantify these interactions, we have evaluated the lattice energies via PIXELC, performed the topological analysis via the QTAIM approach, and analyzed the molecular electrostatic potential (MESP) as well. The thermal stability of the compounds has been assessed in the context of noncovalent interactions present in the crystal structure. By elucidating the role of C–H···F interactions, this research aims to contribute to the advancement of supramolecular chemistry and crystal engineering of interactions involving organic fluorine. The study investigates only six fluorinated compounds, which significantly limits its ability to represent the broader and more complex trends within crystal engineering.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 12","pages":"4263–4282 4263–4282"},"PeriodicalIF":3.2,"publicationDate":"2025-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144305680","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}

{"title":"Effect of Ultrasound Standing Wave-Induced Acoustophoresis in Monoglyceride Oleogel Structuration","authors":"Petri Lassila*,&nbsp;Thomas Zinn,&nbsp;Jere Hyvönen,&nbsp;Enriqueta Noriega Benitez,&nbsp;Paavo Penttilä,&nbsp;Ari Salmi and Fabio Valoppi*,&nbsp;","doi":"10.1021/acs.cgd.5c0029110.1021/acs.cgd.5c00291","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00291https://doi.org/10.1021/acs.cgd.5c00291","url":null,"abstract":"<p >Ultrasound standing waves (USW) produce a force capable of displacing micrometer-sized free-flowing particles in a fluid, wherein this phenomenon is also referred to as acoustophoresis. However, the effect of acoustophoresis on dynamically changing and growing crystal networks is unclear. An example of such a system are monoglyceride (MG)-based oleogels, which are free-flowing lipids (e.g., vegetable oils) structured with a lipid-crystal network. In this work, we use MG oleogels as an example system to investigate the acoustophoretic effect on the structuration of a growing crystal network. For this purpose, multifaceted characterization is conducted utilizing optical and coded excitation scanning acoustic microscopy as well as small-angle X-ray scattering, respectively. The optical microscopy results show that USW produces local density differences of the structuring crystalline material and induces the orientation of the MG platelets. X-ray diffraction measurements confirm these findings and show a 23% average increase in MG platelet correlation length, which can be linked to platelet thickness, as well as an increase in the MG nanoplatelet surface smoothness. These findings produce a foundation for better understanding the effect of acoustophoresis in dynamically developing lipid-based materials and illuminate the mechanical changes that arise because of USW treatment.</p><p >Ultrasound standing waves (USW) generate forces displacing micrometer-sized particles in fluid─a phenomenon called acoustophoresis. Its impact on evolving crystal networks is unexplored. Using monoglyceride oleogels, we analyze USW effects on crystal growth via optical/acoustic microscopy and SAXS. Results reveal USW-induced density variations, platelet alignment, 23% increase in correlation length, and enhanced surface roughness, elucidating mechanical changes in lipid-based materials.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 12","pages":"4394–4404 4394–4404"},"PeriodicalIF":3.2,"publicationDate":"2025-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.cgd.5c00291","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144305679","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Chain Motifs of Acid Molecules Formed by Symmetric O···H···O and Asymmetric O–H···O Hydrogen Bonds for Salts of Miconazole with Isomeric Pyridinedicarboxylic Acids","authors":"Anna Ben,&nbsp;Justyna Dominikowska,&nbsp;Béla Fiser and Lilianna Chęcińska*,&nbsp;","doi":"10.1021/acs.cgd.5c0023910.1021/acs.cgd.5c00239","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00239https://doi.org/10.1021/acs.cgd.5c00239","url":null,"abstract":"<p >Single-crystal X-ray structures of four new salts of miconazole with isomeric pyridine-2,<i>n</i>-dicarboxylic acids (<i>n</i> = 3, 4, 5, 6) are described. These structures exhibit chain substructures formed by acid molecules, highlighting their role as favorable motifs in the supramolecular architectures of multicomponent crystals. Symmetric O···H···O hydrogen bonds drive the formation of unique polymeric chain motifs, whereas asymmetric O–H···O hydrogen bonds generate common monoperiodic supramolecular chains. Both types of interactions are characterized using the quantum theory of atoms in molecules (QTAIM) approach. The QTAIM analysis reveals significant differences in the properties of these two types of hydrogen bonds, indicating that symmetric hydrogen bonds are significantly stronger and more covalent in nature than asymmetric ones. Furthermore, for molecular pairs extracted from polymeric chain substructures, DFT calculations are employed to describe the proton-transfer profile and rationalize the formation of symmetric interactions in the solid state.</p><p >This study reports the crystal structures of miconazole salts with isomeric pyridine-2,<i>n</i>-dicarboxylic acids (<i>n</i> = 3, 4, 5, 6). Supramolecular architectures highlight the role of chain substructures formed by acid molecules, where symmetric O···H···O interactions facilitate unique polymeric chain motifs and asymmetric O−H···O interactions generate common monoperiodic chains. QTAIM analysis reveals distinct differences in the properties of these two types of interactions.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 12","pages":"4348–4359 4348–4359"},"PeriodicalIF":3.2,"publicationDate":"2025-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.cgd.5c00239","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144305681","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cooling Crystallization of Sulfamethazine-Acetylsalicylic Acid Cocrystal: Estimating Nucleation Kinetics and Real-Time Phase Identification","authors":"Anindita Saha,&nbsp;Sameer V. Dalvi,&nbsp;Aijaz A. Dar and Jose V. Parambil*,&nbsp;","doi":"10.1021/acs.cgd.5c0043310.1021/acs.cgd.5c00433","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00433https://doi.org/10.1021/acs.cgd.5c00433","url":null,"abstract":"<p >Cooling cocrystallization of 1:1 sulfamethazine-acetylsalicylic acid (SMZ-ASA) cocrystal from acetonitrile is investigated based on the ternary phase diagrams (TPDs) established at 5, 15, 25, and 35 °C. Nucleation kinetics of the cocrystal and pure coformers analyzed using classical nucleation theory (CNT) revealed that the nucleation rate of the cocrystal is significantly lower, approximately 1/111 times that of pure ASA and 1/21 times that of SMZ at similar supersaturations. Cooling cocrystallization was scaled up from 20 mL to 2 L, transitioning from a magnetically stirred to an overhead-stirred system. This scale-up facilitated the study of nucleation and the successful production of cocrystals in larger volumes. Cooling in the stable cocrystal region in the TPD produced pure cocrystals. Cooling crystallization in the SMZ + cocrystal region near the SMZ invariant point in TPD led to the formation of pure cocrystal instead of SMZ-cocrystal mixture due to the influence of nucleation kinetics. Conversely, in the ASA + cocrystal region near the ASA invariant point, a mixed solid phase was obtained. In-situ Raman spectroscopy revealed that pure ASA nucleated first, followed by cocrystal formation approximately 30 min later.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 12","pages":"4521–4530 4521–4530"},"PeriodicalIF":3.2,"publicationDate":"2025-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144305848","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}