Molecular Systems Design & Engineering最新文献_第2页

Stable fabrication of internal micro-channels in polymers based on a thermal-electric coupling field 基于热电耦合场的聚合物内部微通道稳定制备

IF 3.2 3区工程技术

Molecular Systems Design & Engineering Pub Date : 2025-01-22 DOI: 10.1039/D4ME00171K

Ziran Bao, Tongzhou Shen, Kai Lu and Linan Zhang

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Synthesis of rod-shaped nano-hydroxyapatites using Aloe vera plant extract and their characterization 用芦荟植物提取物合成棒状纳米羟基磷灰石及其表征

IF 3.2 3区工程技术

Molecular Systems Design & Engineering Pub Date : 2025-01-16 DOI: 10.1039/D4ME00165F

Md. Sahadat Hossain, Shirin Akter Jahan, Dipa Islam, Umme Sarmeen Akhtar and Samina Ahmed

{"title":"Synthesis of rod-shaped nano-hydroxyapatites using Aloe vera plant extract and their characterization","authors":"Md. Sahadat Hossain, Shirin Akter Jahan, Dipa Islam, Umme Sarmeen Akhtar and Samina Ahmed","doi":"10.1039/D4ME00165F","DOIUrl":"https://doi.org/10.1039/D4ME00165F","url":null,"abstract":"Size-dependent applications of biomaterials are increasing day by day, and rod-shaped biomaterials are drawing researchers attention for their different enhanced properties. Different types of chemicals are used to modify the crystal structure of hydroxyapatites (HAps); however, in this research, plant extract (Aloe vera) was chosen to control the shape of nano-crystalline HAps. This research focused on synthesizing rod-shaped hydroxyapatite using a non-toxic, environmentally friendly, low-cost, and widely available natural source. Hydrothermal technique was used to synthesize nano-hydroxyapatite (nHAp), where different volumes (0, 2.5, 5.0, and 10 mL) of plant extract were added to a water medium with raw materials [Ca(OH)2 and H3PO4]. XRD, FESEM, XPS, FTIR, and optical bandgap energy calculations confirmed the formation of nHAp. Its texture coefficient and preference growth values showed that the (0 0 2) and (0 0 4) planes were the preferred growth direction when Aloe vera extract was used. Crystallite sizes were in the range of 30–72 nm, as per XRD data, and the 88–107 nm length and 31–38 nm width of rod-shaped particles was confirmed by FESEM data. Very low bandgap energies in the range of 3.56–3.81 eV were found for the synthesized nHAp. There were no significant differences in the binding energy according to XPS data, and the calculated as well as direct ratio of Ca/P and O/Ca confirmed the formation of similar nHAps.","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":" 4","pages":" 288-297"},"PeriodicalIF":3.2,"publicationDate":"2025-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143740499","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Retraction: Heteroatoms chemical tailoring of aluminum nitrite nanotubes as biosensors for 5-hydroxyindole acetic acid (a biomarker for carcinoid tumors): insights from a computational study 撤回：亚硝酸盐铝纳米管的杂原子化学裁剪作为5-羟基吲哚乙酸（类癌肿瘤的生物标志物）的生物传感器：来自计算研究的见解

IF 3.2 3区工程技术

Molecular Systems Design & Engineering Pub Date : 2025-01-10 DOI: 10.1039/D5ME90004B

Chioma B. Ubah, Martilda U. Akem, Innocent Benjamin, Henry O. Edet, Adedapo S. Adeyinka and Hitler Louis

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Nanostructured liquid-crystalline ion conductors based on linear carbonate moieties: effects of oligooxyethylene and alkylene spacers on self-assembled properties and ionic conductivities† 基于线性碳酸盐基团的纳米结构液晶离子导体：低聚氧乙烯和烷基烯间隔剂对自组装性能和离子电导率的影响

IF 3.2 3区工程技术

Molecular Systems Design & Engineering Pub Date : 2025-01-06 DOI: 10.1039/D4ME00176A

Junya Uchida, Shingo Takegawa, Soshi Ito, Shunsuke Sato, Go Watanabe and Takashi Kato

{"title":"Nanostructured liquid-crystalline ion conductors based on linear carbonate moieties: effects of oligooxyethylene and alkylene spacers on self-assembled properties and ionic conductivities†","authors":"Junya Uchida, Shingo Takegawa, Soshi Ito, Shunsuke Sato, Go Watanabe and Takashi Kato","doi":"10.1039/D4ME00176A","DOIUrl":"https://doi.org/10.1039/D4ME00176A","url":null,"abstract":"We here report rodlike liquid-crystalline (LC) molecules consisting of bicyclohexyl and linear carbonate moieties connected through flexible spacers for the development of nanostructured ion-conductive materials. The molecular assemblies of the linear carbonate-based rodlike compounds mixed with a lithium salt provide 2D ion-conductive pathways in the smectic LC phases. The LC materials containing polar oligooxyethylene spacers coupled with linear carbonate moieties have been shown to function as efficient ion conductors, while those containing nonpolar alkylene spacers form thermally stable and ordered smectic LC structures. Molecular dynamics simulations provide insights into the conformation and packing of the molecules containing oligooxyethylene spacers in the LC phases. The combination of flexible oligooxyethylene chains and linear carbonates may lead to design of new LC electrolytes with highly mobile 2D nanochannels for applications in energy devices.","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":" 3","pages":" 184-193"},"PeriodicalIF":3.2,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/me/d4me00176a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143532990","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Process-based screening of porous materials for vacuum swing adsorption based on 1D classical density functional theory and PC-SAFT† 基于一维经典密度泛函理论和PC-SAFT的真空摇摆吸附多孔材料工艺筛选

IF 3.2 3区工程技术

Molecular Systems Design & Engineering Pub Date : 2025-01-01 DOI: 10.1039/D4ME00127C

Fabian Mayer, Benedikt Buhk, Johannes Schilling, Philipp Rehner, Joachim Gross and André Bardow

{"title":"Process-based screening of porous materials for vacuum swing adsorption based on 1D classical density functional theory and PC-SAFT†","authors":"Fabian Mayer, Benedikt Buhk, Johannes Schilling, Philipp Rehner, Joachim Gross and André Bardow","doi":"10.1039/D4ME00127C","DOIUrl":"10.1039/D4ME00127C","url":null,"abstract":"Adsorption-based processes are showing substantial potential for carbon capture. Due to the vast space of potential solid adsorbents and their influence on the process performance, the choice of the material is not trivial but requires systematic approaches. In particular, the material choice should be based on the performance of the resulting process. In this work, we present a method for the process-based screening of porous materials for pressure and vacuum swing adsorption. The method is based on an equilibrium process model that incorporates one-dimensional classical density functional theory (1D-DFT) and the PC-SAFT equation of state. Thereby, the presented method can efficiently screen databases of potential adsorbents and identify the best-performing materials as well as the corresponding optimized process conditions for a specific carbon capture application. We apply our method to a point-source carbon capture application at a cement plant. The results show that the process model is crucial to evaluating the performance of adsorbents instead of relying solely on material heuristics. Furthermore, we enhance our approach through multi-objective optimization and demonstrate for materials with high performance that our method is able to capture the trade-offs between two process objectives, such as specific work and purity. The presented method thus provides an efficient screening tool for adsorbents to maximize process performance.","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":" 3","pages":" 219-227"},"PeriodicalIF":3.2,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701972/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142941624","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Accelerating multicomponent phase-coexistence calculations with physics-informed neural networks† 加速多组分相共存计算与物理通知神经网络†

IF 3.2 3区工程技术

Molecular Systems Design & Engineering Pub Date : 2024-12-24 DOI: 10.1039/D4ME00168K

Satyen Dhamankar, Shengli Jiang and Michael A. Webb

{"title":"Accelerating multicomponent phase-coexistence calculations with physics-informed neural networks†","authors":"Satyen Dhamankar, Shengli Jiang and Michael A. Webb","doi":"10.1039/D4ME00168K","DOIUrl":"https://doi.org/10.1039/D4ME00168K","url":null,"abstract":"Phase separation in multicomponent mixtures is of significant interest in both fundamental research and technology. Although the thermodynamic principles governing phase equilibria are straightforward, practical determination of equilibrium phases and constituent compositions for multicomponent systems is often laborious and computationally intensive. Here, we present a machine-learning workflow that simplifies and accelerates phase-coexistence calculations. We specifically analyze capabilities of neural networks to predict the number, composition, and relative abundance of equilibrium phases of systems described by Flory–Huggins theory. We find that incorporating physics-informed material constraints into the neural network architecture enhances the prediction of equilibrium compositions compared to standard neural networks with minor errors along the boundaries of the stable region. However, introducing additional physics-informed losses does not lead to significant further improvement. These errors can be virtually eliminated by using machine-learning predictions as a warm-start for a subsequent optimization routine. This work provides a promising pathway to efficiently characterize multicomponent phase coexistence.","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":" 2","pages":" 89-101"},"PeriodicalIF":3.2,"publicationDate":"2024-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/me/d4me00168k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143107592","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Understanding stable adsorption states in flexible soft porous coordination polymers through free energy profiles† 通过自由能谱分析柔性软孔配位聚合物的稳定吸附状态

IF 3.2 3区工程技术

Molecular Systems Design & Engineering Pub Date : 2024-12-11 DOI: 10.1039/D4ME00154K

James E. Carpenter, Jean Galliano Vega Díaz, Johnathan Robinson and Yamil J. Colón

{"title":"Understanding stable adsorption states in flexible soft porous coordination polymers through free energy profiles†","authors":"James E. Carpenter, Jean Galliano Vega Díaz, Johnathan Robinson and Yamil J. Colón","doi":"10.1039/D4ME00154K","DOIUrl":"https://doi.org/10.1039/D4ME00154K","url":null,"abstract":"Soft porous coordination polymers (SPCPs) are flexible porous materials comprised of metal–organic polyhedrons (MOPs) connected by organic linkers, with potential in adsorption applications. We performed molecular simulations of various SPCPs that vary in the length and flexibility of the organic linkers to address how the flexibility can result in various configurations and affects adsorption performance. We examined free energy profiles as a function of volume of different SPCPs while varying methane loading, resulting in different stable configurations. We found significant differences in the volume of the stable configurations and their number for the various structures, with more flexible linkers having more stable configurations in free energy. We also characterized the textural properties and methane adsorption isotherms of the stable configurations for the SPCPs and analyzed density profiles of the adsorption in the various configurations. Altogether, our examination can be used to predict the relevant configurations of the SPCPs at a given loading and provides molecular-level understanding of how the flexibility of the organic linkers affects the structure of the system and adsorption performance.","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":" 3","pages":" 194-204"},"PeriodicalIF":3.2,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/me/d4me00154k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143532991","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications† DFT足够了吗？用于分子太阳热应用的偶氮苯的精确高通量计算筛选

IF 3.2 3区工程技术

Molecular Systems Design & Engineering Pub Date : 2024-12-11 DOI: 10.1039/D4ME00183D

Flavia Aleotti, Lorenzo Soprani, Lucas F. Rodríguez-Almeida, Francesco Calcagno, Fabio Loprete, Ivan Rivalta, Silvia Orlandi, Elisabetta Canè, Marco Garavelli, Irene Conti and Luca Muccioli

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PepMNet: a hybrid deep learning model for predicting peptide properties using hierarchical graph representations† PepMNet：一个混合深度学习模型，用于使用分层图表示预测肽的性质

IF 3.2 3区工程技术

Molecular Systems Design & Engineering Pub Date : 2024-12-11 DOI: 10.1039/D4ME00172A

Daniel Garzon Otero, Omid Akbari and Camille Bilodeau

{"title":"PepMNet: a hybrid deep learning model for predicting peptide properties using hierarchical graph representations†","authors":"Daniel Garzon Otero, Omid Akbari and Camille Bilodeau","doi":"10.1039/D4ME00172A","DOIUrl":"https://doi.org/10.1039/D4ME00172A","url":null,"abstract":"Peptides are a powerful class of molecules that can be applied to a range of problems including biomaterials development and drug design. Currently, machine learning-based property prediction models for peptides primarily rely on amino acid sequence, resulting in two key limitations: first, they are not compatible with non-natural peptide features like modified sidechains or staples, and second, they use human-crafted features to describe the relationships between different amino acids, which reduces the model's flexibility and generalizability. To address these challenges, we have developed PepMNet, a deep learning model that integrates atom-level and amino acid-level information through a hierarchical graph approach. The model first learns from an atom-level graph and then generates amino acid representations based on the atomic information captured in the first stage. These amino acid representations are then combined using graph convolutions on an amino acid-level graph to produce a molecular-level representation, which is then passed to a fully connected neural network for property prediction. We evaluated this architecture by predicting two peptide properties: chromatographic retention time (RT) as a regression task and antimicrobial peptide (AMP) activity as a classification task. For the regression task, PepMNet achieved an average R2 of 0.980 across eight datasets, which spanned different dataset sizes and three liquid chromatography (LC) methods. For the classification task, we developed an ensemble of five models to reduce overfitting and ensure robust classification performance, achieving an area under the receiver operating curve (AUC-ROC) of 0.978 and an average precision of 0.981. Overall, our model illustrates the potential for hierarchical deep learning models to learn peptide properties without relying on human engineering amino acid features.","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":" 3","pages":" 205-218"},"PeriodicalIF":3.2,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/me/d4me00172a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143532992","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Investigating the design of macromolecular-based inks for two-photon 3D laser printing† 双光子3D激光打印大分子基油墨的设计研究

IF 3.2 3区工程技术

Molecular Systems Design & Engineering Pub Date : 2024-12-10 DOI: 10.1039/D4ME00160E

Samantha O. Catt, Clara Vazquez-Martel and Eva Blasco

{"title":"Investigating the design of macromolecular-based inks for two-photon 3D laser printing†","authors":"Samantha O. Catt, Clara Vazquez-Martel and Eva Blasco","doi":"10.1039/D4ME00160E","DOIUrl":"https://doi.org/10.1039/D4ME00160E","url":null,"abstract":"Two-photon 3D laser printing (2PLP) is one of the most versatile methods for additive manufacturing of micro- to nano-scale objects with arbitrary geometries and fine features. With advancing technological capability and accessibility, the demand for new and versatile inks is increasing, with a trend toward printing functional or responsive structures. One approach for ink design is the use of a macromolecular ink consisting of a ‘pre-polymer’ functionalized with photocrosslinkable groups to enable printability. However, so far the synthesis of pre-polymer inks for 2PLP often relies on an arbitrary choice rather than systematic design. Additionally, current structure–property relationship studies are limited to commercial or small molecule-based inks. Herein, three macromolecular inks with varied compositions, molecular weights, and glass transition temperatures are synthesized and formulated into inks for 2PLP. 3D microstructures are fabricated and characterized in-depth with scanning electron microscopy as well as infrared spectroscopy and nanoindentation to enable the determination of structure–processability–property relationships. Overall, it is clearly demonstrated that the macromolecular design plays a role in the printability and mechanical properties of the obtained materials.","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":" 3","pages":" 176-183"},"PeriodicalIF":3.2,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/me/d4me00160e?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143532989","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0