Crystal Growth & Design最新文献

{"title":"Research on the Effect of the Graphite Defect Type and Doping Structure on Microwave Absorption Properties in Nitrogen-Doped Carbon Fiber","authors":"Bushi Dai*,&nbsp;Yang Qi,&nbsp;Yanlin Cao,&nbsp;Yanqi Wen,&nbsp;Jun Zhang and Yuxiang Dai*,&nbsp;","doi":"10.1021/acs.cgd.4c0131310.1021/acs.cgd.4c01313","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01313https://doi.org/10.1021/acs.cgd.4c01313","url":null,"abstract":"<p >Heterogeneous atom doping, linked to atomic-scale symmetry disruption in the local microstructure, effectively creates microwave absorbers with broad effective bandwidth and high absorption capacity. Crystal defects resulting from breaking the crystal structure’s symmetry are one of the ways to achieve modulation of the microwave absorption frequency. This study synthesized nitrogen-doped carbon fiber (NCF) using a straightforward and controllable method involving electrostatic spinning and graphitization of carbon fibers. Since the defects induced by atomic-scale nitrogen substitution are nucleation sites, the appearance of a large number of dispersed nanocrystalline graphites is accompanied by a high density of heterogeneous interfaces, which enhances interfacial polarization. Introducing nitrogen atoms alters defect types in graphite crystals, thereby controlling the microwave absorption frequency. Nitrogen atoms enter graphite crystals in three nitrogen-doped configurations: pyrrole nitrogen, pyridine nitrogen, and graphite nitrogen. Introducing nitrogen atoms changes the type of defects in graphite crystals, controlling the frequency of the microwave absorption effects. The NCF absorber, graphitized at 700 °C and with a thickness of 2.35 mm, demonstrates strong microwave absorption, covering the entire Ku-band with an effective bandwidth of up to 6.50 GHz. The optimized N-doped carbon fiber with a thickness of 1.13 mm achieves a minimum RL value of −62.11 dB and an effective bandwidth of 3.74 GHz (14.26–18.00 GHz). These findings suggest that N-doped carbon fibers offer benefits such as being lightweight, highly efficient, easy to prepare, cost-effective, and having adjustable absorption frequencies.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 22","pages":"9790–9803 9790–9803"},"PeriodicalIF":3.2,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142671614","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":"Structural Variety of Extended Arrays of Pancake-Bonded TCNQ Radicals: Steric Effect of the Bulky Cations","authors":"Petra Stanić,&nbsp;Kristina Smokrović,&nbsp;Nadica Maltar-Strmečki,&nbsp;Mirta Herak,&nbsp;Florian Meurer,&nbsp;Michael Bodensteiner,&nbsp;Christoph Hennig and Krešimir Molčanov*,&nbsp;","doi":"10.1021/acs.cgd.4c0064910.1021/acs.cgd.4c00649","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c00649https://doi.org/10.1021/acs.cgd.4c00649","url":null,"abstract":"<p >Six novel salts of the TCNQ radical anion with various sterically bulky cations, involving polycyclic, nonaromatic, and acyclic cations, were prepared and studied. The influence of sterically bulky cations on packing efficiency is studied, and it is shown that the formation of pancake bonding between TCNQ radicals is not hindered. Different arrays of stacked TCNQ, ranging from 0D (isolated radicals) to 1D (infinite chains) to 2D are described, and their magnetic properties have been studied.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 22","pages":"9365–9378 9365–9378"},"PeriodicalIF":3.2,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142671227","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":"Crystal Growth and Property Characterization of a Novel Long-Wave Infrared Nonlinear Optical Crystal BaHgGeSe4","authors":"Chunxiao Li,&nbsp;Jinlong Shi,&nbsp;Qiang Liu,&nbsp;Heng Tu,&nbsp;Zuotao Lei,&nbsp;Chunhui Yang and Jiyong Yao*,&nbsp;","doi":"10.1021/acs.cgd.4c0131810.1021/acs.cgd.4c01318","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01318https://doi.org/10.1021/acs.cgd.4c01318","url":null,"abstract":"<p >BaHgGeSe₄, a long-wave infrared nonlinear optical crystal, is very interesting due to its broad transmission range and substantial nonlinear optical coefficient. However, there have been no reports on its bulk crystal growth yet. This study thoroughly investigates the large-scale polycrystalline material synthesis and crystal growth of large BaHgGeSe₄ crystals. By utilizing high-temperature and high-pressure methods, we successfully synthesized 100 g of BaHgGeSe₄ polycrystalline material in a single batch. Furthermore, by increasing the temperature gradient within the furnace and enhancing the degree of undercooling, we successfully grew a BaHgGeSe₄ single crystal with dimensions of Φ35 × 36 mm³ using the Bridgman method. The crystal exhibits a (400) peak rocking curve fwhm of about 0.025° and a transmittance of around 52% over a wide range of 1–15 μm. Additionally, the surface laser damage threshold was measured to be 530 MW/cm² using a Nd:YAG (1064 nm) laser under conditions of 5 ns pulse width, 1 Hz frequency, and <i>D</i> = 0.12 mm spot size.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 22","pages":"9804–9809 9804–9809"},"PeriodicalIF":3.2,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142671299","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":"High-Pressure Structural Study on the Effects of Pressure-Transmitting Media on Bi14MoO24 and Bi14CrO24 Compounds","authors":"Pablo Botella*,&nbsp;Josu Sánchez-Martín,&nbsp;Oscar Gomis,&nbsp;Robert Oliva,&nbsp;Samuel Gallego Parra,&nbsp;Julio Pellicer-Porres,&nbsp;Gastón Garbarino,&nbsp;Frederico G. Alabarse,&nbsp;Srungarpu Nagabhusan Achary and Daniel Errandonea,&nbsp;","doi":"10.1021/acs.cgd.4c0090410.1021/acs.cgd.4c00904","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c00904https://doi.org/10.1021/acs.cgd.4c00904","url":null,"abstract":"<p >An investigation of isostructural compounds Bi₁₄MO₂₄, where M is either Cr or Mo, has been conducted under high-pressure (HP) conditions, reaching up to 30 and 40 GPa, respectively. In situ synchrotron X-ray diffraction was employed to monitor alterations in the crystal structure induced by pressure. The compounds have been studied in two different experimental conditions, under hydrostatic conditions using He as pressure transmitting medium (PTM) or under plastic deformation without PTM. Remarkably, the use of helium gas as a PTM revealed isomorphic phase transitions unobserved previously when other PTMs were used. In the case of Bi₁₄MoO₂₄, in addition to the previously documented tetragonal (<i>I</i>4/<i>m</i>) to monoclinic (<i>C</i>2/<i>m</i>) transition, two new isomorphic (monoclinic–monoclinic) phase transitions have been identified. Conversely, Bi₁₄CrO₂₄ exhibits two novel isomorphic (tetragonal–tetragonal) transitions preceding the tetragonal-monoclinic transformation. While analogous phase transitions were identified in experiments performed without PTM, an earlier pressure onset of phase transition was noted. Moreover, a new cubic phase coexisting with HP modification was observed in Bi₁₄CrO₂₄, providing insights into the behavior of these compounds under extreme conditions of shear-stress.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 22","pages":"9482–9491 9482–9491"},"PeriodicalIF":3.2,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142671487","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":"Synergism Effect of PZT Addition and Dehydrofluorination on Polar Phases and Electrical Properties of PVDF-Based Composites","authors":"Ling Zhang,&nbsp;Qianqian Yu,&nbsp;Muhua Yuan,&nbsp;Yisha Ma,&nbsp;Tong Wang and Haijun Wang*,&nbsp;","doi":"10.1021/acs.cgd.4c0122710.1021/acs.cgd.4c01227","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01227https://doi.org/10.1021/acs.cgd.4c01227","url":null,"abstract":"<p >In this study, dehydrofluorinated poly(vinylidene fluoride)/lead zirconate titanate composites (DHF-PVDF/PZT) were prepared via solution casting, followed by hot pressing. The synergistic effect of dehydrofluorination and PZT addition on the polar phase content and electrical properties of DHF-PVDF/PZT was investigated. The polar phase content of DHF-PVDF increases to 60.76% with the introduction of 9.42% carbon–carbon double bonds and then to 84.96% with the addition of PZT. The dielectric and ferroelectric properties of DHF-PVDF/PZT composites are enhanced under the synergistic effect of PZT addition and dehydrofluorination. The dielectric constant of DHF-PVDF/8 wt %PZT at 1 kHz significantly increases (∼16.0) compared to DHF-PVDF (∼11.9), while dielectric loss remains low. DHF-PVDF/8 wt %PZT also exhibits a high discharge energy density (∼6.43 J/cm³ at 2500 kV/cm) and efficiency (∼45.6%), attributed to the strong localized electric field generated in the composites. The study leads toward a way of developing PVDF/PZT composites for high-energy density capacitors.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 22","pages":"9716–9726 9716–9726"},"PeriodicalIF":3.2,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142671572","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":"Nineteenth Century Amorphous Calcium Carbonate","authors":"Bart Kahr*,&nbsp;Sophia Sburlati,&nbsp;Jackson Comes,&nbsp;John Mergo,&nbsp;Willem L. Noorduin and Jong Seto*,&nbsp;","doi":"10.1021/acs.cgd.4c0106610.1021/acs.cgd.4c01066","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01066https://doi.org/10.1021/acs.cgd.4c01066","url":null,"abstract":"<p >The work of the English anatomist George Rainey is compared with that of the Dutch naturalist Pieter Harting. While the latter is regarded as a pioneer in biomimetic inorganic crystallography for precipitating unusual crystallographic forms that mimic the products of living organisms, the work of Rainey largely has been forgotten. In fact, Rainey first prepared amorphous calcium carbonate, a material that can be molded by organisms to form biogenic crystals. Rainey’s extensive experimentation with amorphous calcareous bodies observed in a variety of organisms was at one time considered a significant and pioneering chapter in inorganic chemical morphogenesis and it should reclaim some of its former assessments. Rainey’s interpretations of crystal form and the effects of gravity on crystal growth mechanisms, however, are historical curiosities that should be left behind, except to the extent that they show how the efforts of an individual may appear diminished by the dynamic process of consensus building in science. Harting also prepared amorphous calcium carbonate, but more than a decade after Rainey. While Rainey was a quiet scholar with steady habits, Harting was a statesman, a champion of the down-trodden (albeit with prejudice), a popular educator, a temperance advocate, and a sci-fi novelist, in addition to being a professor. Harting’s public life may account for his outsized place in our collective memory. Rainey’s synthesis of amorphous calcium carbonate in the presence of gum arabic was repeated in a modern setting. Microspheres were characterized by scanning electron microscopy, established as hollow by X-ray microtomography, and were shown to have the composition of calcium carbonate by energy dispersive X-ray analysis. They were amorphous by powder X-ray diffraction.</p><p >George Rainey (1801−1884), an anatomist at St. Thomas’s Hospital in London, first described the preparation and crystallization of amorphous calcium carbonate.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 22","pages":"9301–9312 9301–9312"},"PeriodicalIF":3.2,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.cgd.4c01066","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142673969","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":"Oscillations of Truncation in Vapor–Liquid–Solid Nanowires","authors":"Vladimir G. Dubrovskii*,&nbsp; and ,&nbsp;Frank Glas,&nbsp;","doi":"10.1021/acs.cgd.4c0116210.1021/acs.cgd.4c01162","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01162https://doi.org/10.1021/acs.cgd.4c01162","url":null,"abstract":"<p >The truncated geometry of the liquid–solid interface in Si, Ge, and zincblende III–V nanowires grown by the vapor–liquid–solid method has far-reaching implications in the nanowire morphology, crystal phase, and doping process. It has previously been found that the amount of truncation oscillates in synchronization with the monolayer growth cycle, which was explained within a model of Tersoff and coauthors. Here, we develop an advanced model for the oscillations of the truncated geometry in vapor–liquid–solid nanowires and study in detail different stages of monolayer growth in nanowires with such a geometry. It is shown that the large truncated volumes (on the order of one monolayer) observed experimentally in different nanowires are due to the stopping effect upon reaching zero supersaturation in a catalyst droplet. This effect is specific for small droplets, which do not contain enough material at nucleation to grow a whole monolayer from liquid. Upon reaching zero supersaturation of the liquid phase, the monolayer growth rapidly continues by taking the required amount of material from the truncation, which explains the rapid increase in the truncated volume after the stopping size. In growth conditions without a stopping size, the calculated truncation volumes are much smaller and may be even unphysically small for GaAs and other III–V nanowires. The model is applied to self-catalyzed zincblende GaAs nanowires and Au-catalyzed Si nanowires and compared to the available experimental data.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 22","pages":"9660–9672 9660–9672"},"PeriodicalIF":3.2,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142671615","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":"Pharmaceutical Cocrystals and Salt of Ethionamide with Fluorobenzoic Acids for Improved Drug Delivery","authors":"Naveena S. Veeranagaiah,&nbsp;Madhu Rana,&nbsp;Battini Swapna,&nbsp;Raghavaiah Pallepogu* and Ashwini K. Nangia*,&nbsp;","doi":"10.1021/acs.cgd.4c0132310.1021/acs.cgd.4c01323","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01323https://doi.org/10.1021/acs.cgd.4c01323","url":null,"abstract":"<p >Ethionamide (ETH) is a second-line antituberculosis drug, but its aqueous solubility is poor. A cocrystal/salt screen of ETH with fluorobenzoic acid (FBA) coformers afforded four cocrystals and one salt of ETH, namely, ETH-4-fluorobenzoic acid (4FBA, cocrystal), ETH-3,4-difluorobenzoic acid (34DFBA, cocrystal), ETH-2,4,5-trifluorobenzoic acid (245TFBA, cocrystal), ETH-2,3,4,5-tetrafluorobenzoic acid (2345TFBA, cocrystal), and ethionamidium-2-fluoro-6-hydroxybenzoate (2F6HBA, salt). The new crystalline multicomponent cocrystal-salt (MCCS) forms were characterized by powder X-ray diffraction, differential scanning calorimetry, thermogravimetric analysis, single crystal X-ray diffraction, and FT-IR analysis. Structural analysis showed that the acid-pyridine, hydroxyl-pyridine, and thioamide dimer synthons stabilize ETH cocrystals/salt structures. The cocrystals/salt exhibit remarkable improvement in solubility, dissolution, and diffusion at pH 7 in phosphate buffer solution. The ability of fluoro compounds to increase membrane diffusion and bioavailability of drugs as MCCS complexes may be of general applicability for poor solubility and permeability drugs.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 22","pages":"9824–9837 9824–9837"},"PeriodicalIF":3.2,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142671298","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":"Soft Crystal Design for Discriminatory Gate Effect on Inverse Selective CO2/C2H2 Separation","authors":"Tao Jia,&nbsp;Ken-ichi Otake*,&nbsp;Yifan Gu,&nbsp;Yuiga Nakamura,&nbsp;Yoshiki Kubota,&nbsp;Shogo Kawaguchi,&nbsp;Jiang Wu,&nbsp;Fengting Li* and Susumu Kitagawa*,&nbsp;","doi":"10.1021/acs.cgd.4c0086810.1021/acs.cgd.4c00868","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c00868https://doi.org/10.1021/acs.cgd.4c00868","url":null,"abstract":"<p >One-step purification of acetylene (C₂H₂) from carbon dioxide (CO₂) using CO₂-selective adsorbents is urgently needed but strategically challenging due to their similar physicochemical properties. In this work, we designed a series of isostructural flexible porous coordination polymers (PCPs) modulating the gate-opening pressure for C₂H₂ through linker substitution, preserving high CO₂ uptake at low pressure, and enabling a customizable inverse selectivity of CO₂/C₂H₂. By exploring both pillar and capping ligand substitutions, we found that pillar-ligand substitution in the PCPs allows rational control of the gate-opening behavior for C₂H₂ to achieve highly selective adsorption of CO₂ while discriminating C₂H₂, achieving high CO₂/C₂H₂ uptake ratio (8.5) and selectivity (232.5), which are comparable to other benchmark materials. Furthermore, dynamic breakthrough experiments suggest that our PCPs effectively achieve an inverse CO₂/C₂H₂ separation at 298 K and 1 bar. Consequently, high-purity C₂H₂ (&gt;99.5%) could be obtained from the CO₂/C₂H₂ mixture through a simple one-step column purification. Combining crystallographic structural analyses, we found that the significant structural deformation differences after pillar-ligand substitution compared with capping ligand substitution can rationally control the gate-opening behavior. This simple design strategy allows for reasonable control of the gating behavior of porous materials.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 22","pages":"9425–9432 9425–9432"},"PeriodicalIF":3.2,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142691201","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":"Structure, Cohesion Energetics, and Hydrogen Bonding Cooperativity in Fumaric Acid and Alkyl Fumarates: Insights from Experiment and Theory","authors":"António O. L. Évora,&nbsp;Daniel F. Valente-Matias,&nbsp;Carlos E. S. Bernardes*,&nbsp;Cláudio M. Lousada,&nbsp;M. Fátima M. Piedade,&nbsp;Matteo Lusi,&nbsp;Hermínio P. Diogo and Manuel E. Minas da Piedade*,&nbsp;","doi":"10.1021/acs.cgd.4c0089410.1021/acs.cgd.4c00894","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c00894https://doi.org/10.1021/acs.cgd.4c00894","url":null,"abstract":"&lt;p &gt;Fumaric acid and alkyl fumarates are a family of structurally related compounds with a wide spectrum of potential or effective therapeutic applications. The series consisting of fumaric acid (FA), monomethyl fumarate (MMF), dimethyl fumarate (DMF), monoethyl fumarate (MEF), and diethyl fumarate (DEF) was studied in this work to address the following main questions: how does the number of OH···O hydrogen bonds that may be established due to systematic differences in molecular structure impacts on the molecular packing and lattice energetics? Is there evidence of a cooperative hydrogen bond strengthening when infinite 1D chains sustained by OH···O hydrogen bonds are formed? How well can the structural and energetic features of this series of related molecules be predicted by state-of-the art force field and periodic DFT procedures that are used in the rationalization or prediction of crystal structures and physical properties of molecular organic solids? By combining results from a variety of experimental (X-ray diffraction, Raman spectroscopy, DSC, Calvet drop-sublimation calorimetry) and theoretical (quantum mechanical, molecular dynamics simulations) methods, it was found that (&lt;i&gt;i&lt;/i&gt;) in all cases, the molecular packing leads to layered solids, where each layer consists of 1D chain motifs linked to each other through C–H···O interactions. (&lt;i&gt;ii&lt;/i&gt;) The 1D arrangements are determined by two main motifs: the &lt;i&gt;R&lt;/i&gt;&lt;sub&gt;2&lt;/sub&gt;&lt;sup&gt;2&lt;/sup&gt;(8) carboxyl dimer, typically found in mono- and di-&lt;i&gt;n&lt;/i&gt;-alkyl carboxylic acids, and the staggered CH&lt;sub&gt;3&lt;/sub&gt;···H&lt;sub&gt;3&lt;/sub&gt;C synthon, which is present in mono-&lt;i&gt;n&lt;/i&gt;-alkyl carboxylic acids and &lt;i&gt;n&lt;/i&gt;-alkanes. This leads to the formation of carboxyl–carboxyl and alkyl–alkyl domains that are structurally isolated from each other. (&lt;i&gt;iii&lt;/i&gt;) The lattice energy, as measured by the enthalpy of sublimation (Δ&lt;sub&gt;sub&lt;/sub&gt;&lt;i&gt;H&lt;/i&gt;&lt;sub&gt;m&lt;/sub&gt;&lt;sup&gt;o&lt;/sup&gt;), varies according to FA &gt; MMF ∼ MEF &gt; DMF ∼ DEF and is linearly correlated with the number of OH···O hydrogen bonds present in the structures. (&lt;i&gt;iv&lt;/i&gt;) The larger enthalpy of sublimation of FA compared to MMF and MEF is linked to the number of OH···O hydrogen bonds but does not seem to be related to their individual strength. Examination of O···O distance and C═O stretching frequency as well as theoretically computed dissociation energies of dimeric FA, MMF, and MEF species suggests that the OH···O interaction is weaker in FA than in MMF and MEF. As such, the present study showed no evidence of a cooperative OH···O bond strengthening in FA, relative to MMF and MEF, due to the presence of infinite 1D chains sustained by carboxylic acid dimers. (&lt;i&gt;v&lt;/i&gt;) No evident connection between Δ&lt;sub&gt;sub&lt;/sub&gt;&lt;i&gt;H&lt;/i&gt;&lt;sub&gt;m&lt;/sub&gt;&lt;sup&gt;o&lt;/sup&gt; and compactness indicators such as density or Kitaigorodski packing index was also found. Finally, (&lt;i&gt;vi&lt;/i&gt;) MD simulations and periodic DFT calculations were both able to reproduce the above-mentioned Δ&lt;s","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 22","pages":"9465–9481 9465–9481"},"PeriodicalIF":3.2,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142671820","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}