RSC – Mol. Syst. Des. Eng. latest articles- Fitting a square peg in a round hole: parameterisation of quasi-spherical molecules employing the Mie potential June 18, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00048C, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Gustavo Chaparro, Erich A. MüllerApart for the case of noble gases, no single set of molecular force field parameters can simultaneously describe the fluid phase equilibria, transport, and solid transition properties of […]Gustavo Chaparro
- Grain boundaries in periodic vs. in aperiodic crystals composed of colloids with preferred binding angles June 17, 2025Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 10.1039/D5ME00076A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Robert F. B. Weigel, Michael SchmiedebergUsing a modified Phase Field Crystal model that we have recently introduced [Weigel et al., Modelling and Simulation in Materials Science and Engineering, 2022, 30, 074003], we […]Robert F. B. Weigel
- Computational screening analysis of iron zeolites for selectively capturing NOx and CO over H2O and CO2 June 15, 2025Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 10.1039/D5ME00003C, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Ioannis Karamanis, David Dell'Angelo, Hubert Monnier, Michael BadawiThis work aims at shedding light on the capture mechanisms of toxic atmospheric pollutants by zeolites. A comprehensive computational investigation has been conducted to evaluate […]Ioannis Karamanis
- Enhanced thermal response of 3D-printed bilayer hydrogels via nanoclay incorporation June 10, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00018A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Francis Klincewicz, Subhash Kalidindi, Siyuan Liu, Kritee Sangroula, LaShanda T. J. KorleyNanoclay enhances the actuation of thermally-responsive 3D-printed hydrogel bilayers.To cite this article before page numbers are assigned, use the DOI form […]Francis Klincewicz
- Origins of curvature in meso-tetra(4-sulfonatophenyl) porphine aggregation: molecular dynamics and electronic spectroscopy June 8, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00010F, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Laura Baliulyte, Eimantas Urniezius, Vytautas Bubilaitis, Mindaugas Macernis, Lorenzo Cupellini, Darius AbramaviciusWe extended GAFF parameters for porphyrin macrocycles and obtained TPPS4 tetramers trajectories, which shows the emergence of global tetramer structure curling.To […]Laura Baliulyte
- Evaluating the density of organic compounds at variable temperatures by a norm descriptor-based QSPR model June 3, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00035A, PaperYueji Wang, Yu Gu, Qiaoyan Shang, Qingzhu Jia, Qiang Wang, Yin-Ning Zhou, Fangyou YanA robust QSPR model using norm indices is developed by MLR method to predict the density of organic compounds across a wide temperature range. Strict validation identifies extrapolation boundaries of the descriptors and ensures […]Yueji Wang
- The potential of microcrystalline cellulose-g-poly(itaconic acid) as α-tocopherol carrier material June 3, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00023H, PaperIkhsan Ibrahim, Rachmawati Rachmawati, Mia LedyastutiThe microcrystalline cellulose-graft-poly(itaconic acid) was synthesized to carry α-tocopherol.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of ChemistryIkhsan Ibrahim
- Harnessing peptide–cellulose interactions to tailor the performance of self-assembled, injectable hydrogels June 1, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00009B, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Jessica A. Thomas, Alex H. Balzer, Subhash Kalidindi, LaShanda T. J. KorleyPeptide–polyurea (PPU)/cellulose nanocrystal (CNC) nanocomposites demonstrate hierarchical assembly into non-covalent hydrogels with tunable strength and rapid shear recovery.To cite this article […]Jessica A. Thomas
- Biodegradable glucosamine-amino acid-based ionic liquids as efficient water-based lubricant additives for green tribological chemistry May 22, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00036J, PaperJing Yang, Xiao Liu, Chongyun Sun, Qiang Chen, Pingxia Guo, Kai Feng, Meirong Cai, Feng ZhouTwo eco-friendly amino acid-based ionic liquids were synthesized and used as water-based lubricant additives, which can significantly improve the friction reduction, anti-wear properties, and corrosion resistance of water-based lubricating fluids.To cite this […]Jing Yang
- DynaMate: leveraging AI-agents for customized research workflows May 21, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00062A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Orlando A. Mendible-Barreto, Misael Díaz-Maldonado, Fernando J. Carmona Esteva, J. Emmanuel Torres, Ubaldo M. Córdova-Figueroa, Yamil J. ColónDevelopments related to large language models (LLMs) have deeply impacted everyday activities and offer the […]Orlando A. Mendible-Barreto
- Flame growth of nickel-based cocatalyst for efficient solar water splitting of BiVO4 photoanode May 5, 2025Mol. Syst. Des. Eng., 2025, Advance ArticleDOI: 10.1039/D5ME00006H, PaperHaohua Wang, Youyi Su, Xiangui Pang, Ming Zhang, Wufang Wang, Pingping Yang, Xinxin Lu, Jiale XieA butane flame-grown nickel-based cocatalyst is deposited on the surface of a BiVO4 photoanode in tens of seconds, which exhibits a high photocurrent.To cite this article before page numbers are assigned, use […]Haohua Wang
- Quantum chemical screening of eutectic solvent components for insights into CO2 complexation mechanisms May 1, 2025Mol. Syst. Des. Eng., 2025, 10,447-458DOI: 10.1039/D5ME00034C, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Stephen P. Vicchio, Osasumwen J. Ikponmwosa, Rachel B. GetmanDifferent eutectic solvent components are simulated to understand the thermodynamics associated with the different, potential CO2 complexation pathways.The content of this RSS Feed (c) The […]Stephen P. Vicchio
- Effects of ring sizes on the dynamic behaviors of [2]catenane April 27, 2025Mol. Syst. Des. Eng., 2025, 10,483-493DOI: 10.1039/D5ME00025D, PaperRundong Li, Xiaohui Wen, Xinbiao Huang, Hai Li, Zhuling JiangSemi-flexible [2]catenanes with varying ring sizes exhibit tumbling, slip-tumbling and fold-slipping dynamic behaviors under steady shear flow conditions.The content of this RSS Feed (c) The Royal Society of ChemistryRundong Li
- Development of vitrimer-based reusable prosthetic materials April 21, 2025Mol. Syst. Des. Eng., 2025, 10,472-482DOI: 10.1039/D4ME00173G, PaperSuraj W. Wajge, Ashutosh Bagde, Bhupesh Sarode, Chayan DasThis study presents a cross-linked bisphenol A propoxylate diglycidyl ether network (BP17) synthesised via a dynamic transesterification reaction.The content of this RSS Feed (c) The Royal Society of ChemistrySuraj W. Wajge
- First-principles study on electrocatalytic CO2 reduction by 2D TM3(HATNA)2: products and mechanism April 16, 2025Mol. Syst. Des. Eng., 2025, 10,464-471DOI: 10.1039/D4ME00162A, PaperXin Wang, Beibei An, Hui Zhao, Huali Jia, Like Wang, Jie Li, Yongliang Ban, Xiaoming ZhuSingle-atom catalysts (SACs) have attracted great attention due to their distinct advantages; however, their complicated synthesis procedures have impeded their large-scale application.The content of this RSS Feed (c) The Royal Society of ChemistryXin Wang
- Construction of an organic cage-based porous ionic liquid using an aminal tying strategy April 1, 2025Mol. Syst. Des. Eng., 2025, 10,459-463DOI: 10.1039/D5ME00004A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Aiting Kai, Austin Mroz, Kim E. Jelfs, Andrew I. Cooper, Marc A. Little, Rebecca L. GreenawayAn organic cage-based porous ionic liquid (PIL) was constructed by functionalising a reduced cage core with ionic liquid […]Aiting Kai
- Towards stable biologics: understanding co-excipient effects on hydrophobic interactions and solvent network integrity March 4, 2025Mol. Syst. Des. Eng., 2025, 10,432-446DOI: 10.1039/D4ME00201F, PaperJonathan W. P. Zajac, Praveen Muralikrishnan, Caryn L. Heldt, Sarah L. Perry, Sapna SarupriaThe formulation of biologics for increased shelf life stability is a complex task that depends on the chemical composition of both the active ingredient and any excipients in solution.The content of this RSS Feed (c) […]Jonathan W. P. Zajac
- Fitting a square peg in a round hole: parameterisation of quasi-spherical molecules employing the Mie potential June 18, 2025
