Designing Polymers with Molecular Weight Distribution-Based Machine Learning DOI
Jenny Hu, Zachary M. Sparrow, Brian G. Ernst

et al.

Journal of the American Chemical Society, Journal Year: 2025, Volume and Issue: unknown

Published: March 14, 2025

Commodity plastics such as high density polyethylene (HDPE) have become integral to society. However, the potentially long-lasting ecological impacts of these spurred researchers search for more sustainable solutions. One solution is develop a method designing with tunable and improved properties, thus decreasing amount material needed various applications. In this work, we report machine learning approach that maps relationship between polymer molecular weight distributions (MWDs) physical properties (tensile rheological) HDPE. Using approach, design generate HDPE materials user-specified valorize degraded postconsumer waste. Implementation development will facilitate next-generation commodity enable efficient recycling, thereby lowering overall impact on environment.

Language: Английский

What Do We Know About Per- or Polyfluoroalkyl Substances (PFASs)? Issues, Challenges, Regulations, and Possible Alternatives DOI Creative Commons
Bruno Améduri

Macromolecules, Journal Year: 2025, Volume and Issue: unknown

Published: March 6, 2025

Per- or polyfluoroalkyl substances (PFASs) are man-made compounds involved in compositions of many industrial processes and consumer products. They categorized into two main families based on their molar mass: though low mass products (<1000 Da) toxic, mobile, bioaccumulable, cross the human membranes, others much higher masses, e.g., fluorinated macromolecules especially fluoropolymers, safe reliable, do not face such concerns, membranes (hence, they regarded as Polymers Low Concern), applications including medical high-value-added materials devices. Because former family has led to a severe global contamination, recent regulating agencies Europe (REACH) USA (EPA) have aimed at restricting fluorochemicals. Recently, consultations from affected organisms industries more than 5600 answers comments. This review supplies an update overall situation PFASs, limitations, regulations, end life, degradations, possible alternatives.

Language: Английский

Citations

2
Editorial DOI Creative Commons
Marc A. Hillmyer

Macromolecules, Journal Year: 2025, Volume and Issue: 58(1), P. 1 - 3

Published: Jan. 14, 2025

InfoMetricsFiguresRef. MacromoleculesVol 58/Issue 1Article This publication is free to access through this site. Learn More CiteCitationCitation and abstractCitation referencesMore citation options ShareShare onFacebookX (Twitter)WeChatLinkedInRedditEmailJump toExpandCollapse EditorialJanuary 14, 2025EditorialClick copy article linkArticle link copied!Marc A. HillmyerMarc HillmyerMore by Marc Hillmyerhttps://orcid.org/0000-0001-8255-3853Open PDFMacromoleculesCite this: Macromolecules 2025, 58, 1, 1–3Click citationCitation copied!https://pubs.acs.org/doi/10.1021/acs.macromol.4c03086https://doi.org/10.1021/acs.macromol.4c03086Published January 2025 Publication History Received 11 December 2024Published online 14 2025Published in issue 2025editorialCopyright © American Chemical Society. available under these Terms of Use. Request reuse permissionsThis licensed for personal use The ACS PublicationsCopyright SocietySubjectswhat are subjectsArticle subjects automatically applied from the Subject Taxonomy describe scientific concepts themes article.DeformationMacromoleculesPolymer sciencePolymersSurface interactionsI am excited tell you that enjoyed a banner year with an all-time record number submissions journal 2024! We course very satisfied polymer science researchers recognize long history excellence our team editors staff consistently aiming achieve. thankful global community scientists continue support as authors, reviewers, readers. know there constant proliferation new chemistry journals landscape publishing continually changing. In my view, we should all have historically formed bedrock disciplinary publishing. There no question one those journals. I routinely hear authors about their veneration it ranks own list premier journal. pledge elevate status adhering rigorous standards professional approach, handling submitted manuscripts care, building Associate Editors broad knowledge, deep insight, keen awareness contemporary landscape. If want your significant advances fundamental be handled practicing scientists, vetted reviewers consist top world, published receives 100,000 citations its papers every year, look further than Macromolecules.In 2024 released two Collections work journal; focused on artificial intelligence, machine learning, cheminformatics, (1,2) led Prof. Arthi Jayaraman Brad Olsen, other physics separation membranes Hee Jeung Oh William Phillip. (3,4) Both accompanied open calls at forefront research areas. Please send us best areas (there deadline call submissions). intend assemble curated content welcome suggestions next set content.I would now like three Macromolecules! happy expand 19 Editors. certainly need big group effectively cover breadth ever-increasing journal.Welcome Jadranka Travas-Sejdic who Professor School Sciences, University Auckland, New Zealand. She earned her B.Sc. M.Sc. engineering Zagreb, Croatia, completed Ph.D. Auckland 1999, focusing stimuli-responsive hydrogels. After Ph.D., she spent several years industry senior project manager, leading developing novel electrolytes lithium-ion batteries. 2002, joined Auckland's where became full professor 2014. was founding member Director (2003–2022) Polymer Electronics Research Centre (PERC) 2023, cofounded currently codirects Innovative Materials Health. also Principal Investigator MacDiarmid Institute Advanced Nanotechnology. Travas-Sejdic's centers functional polymeric electronic materials, (5,6) nanostructured (7) bioelectronics, (8) transient electronics, (9) energy storage. Fellow Royal Society Te Apa̅rangi, Zealand Chemistry has received Easterfield Medal, Maurice Wilkins Prize Shorland Hector most recently Excellence Award.Welcome Stephen Craig Duke University. Steve his undergraduate degrees (B.S. Chemistry, A.B. Math) 1991. Cambridge (M. Phil.), he began doctoral Stanford, 1997 guidance John Brauman. Following took position Chemist DuPont Central until early when moved postdoctoral Scripps lab Julius Rebek, Jr.. 2000, Department Duke, T. Miller Chemistry. directs Center Molecularly Optimized Networks (MONET), NSF Innovation. His recognitions include RSC Horizon Prize, Special Creativity Award Division PMSE Arthur K. Doolittle Award, teaching mentoring awards Duke. interests tend center connections between molecular dynamics reactivity properties supramolecular polymers (10) covalent mechanochemistry. (11,12)Welcome Kenneth Shull Northwestern Ken Science Engineering involve interfacial polymers, particular emphasis adhesion, fracture behavior thin films coatings. He B.S. M.S. MIT, followed Cornell 1990 supervision Ed Kramer. worked IBM Almaden 3 before joining 1993. fellow Physical Adhesion Much PhD involved experimental theoretical investigations block copolymer segregation interfaces. (13) shifted focus more mechanical beginning academic career, including studies adhesion large-strain deformation "soft" phase polyelectrolyte complexes, (14) advanced uses quartz crystal microbalance. (4) Very begun glassy thermosets incorporating dynamic bonds enhanced performance reprocessability. (15) past president Society, served chair Gordon Conference 2013, 2016 recipient Science.I can clearly remember being pleased Christine Luscombe Editor back 2019 given expertise stature field optoelectronic polymers. (16) Alas, 2024, decided step down Editor. Why? Well, taken role Editor-in-Chief (another society journal)! sad see go, but so leadership position. Congratulations, Christine! will miss forward strong relationship auspices societies. Thank hard over 5+ years. Your dedication missed hope highly appreciated Chemistry! All role.Happy year,Author InformationClick section linkSection copied!AuthorMarc Hillmyer, https://orcid.org/0000-0001-8255-3853NotesViews expressed editorial author not necessarily views ACS.ReferencesClick copied! references 16 publications. 1Jayaraman, A.; B. Convergence macromolecules. 57 (16), 7685– 7688, DOI: 10.1021/acs.macromol.4c01704 Google ScholarThere corresponding reference.2 Collection: Artifical Intelligence Science, https://pubs.acs.org/page/mamobx/vi/ai-polymer-science?ref=vi_collection.Google reference.3Oh, H. J.; Phillip, W. membranes. (20), 9489– 9497, 10.1021/acs.macromol.4c02290 reference.4 Physica Separation Membranes, https://pubs.acs.org/page/vi/polymer-physics?ref=vi_collection.Google reference.5Malmstrom, Nieuwoudt, M. K.; Strover, L. T.; Hackett, Laita, O.; Brimble, Williams, D. E.; Travas-Sejdic, J. Grafting poly(3,4-ethylenedioxythiophene): A simple route versatile electrically addressable surfaces. 46 (12), 4955– 4965, 10.1021/ma400803j Scholar5Grafting Poly(3,4-ethylenedioxythiophene): Simple Route Versatile Electrically Addressable SurfacesMalmstrom, Jenny; Michel Lisa Alissa; Olivia; Margaret David JadrankaMacromolecules (Washington, DC, United States) (2013), 4955-4965CODEN: MAMOBX; ISSN:0024-9297. (American Society) demonstrate elec. conductive graft systems. monomer poly(3,4-ethylenedioxythiophene), com. important modified addn. ATRP-initiating site grow brushes from. easily accessible one-step synthesis 2,3-dihydrothieno[3,4-b][1,4]dioxin-2-ylmethanol. subsequently electropolymd. onto large area gold-coated electrodes utilized backbone grafting pH-responsive poly(acrylic acid) >> SciFinder ®https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC3sXptlChtLo%253D&md5=c1e04e6f6d99262f9e4e504cfedd7c576Peng, H.; Soeller, C.; Novel conducting DNA sensing. 2007, 40 (4), 909– 914, 10.1021/ma062060g Scholar6Novel Conducting Polymers SensingPeng, Hui; Christian; (2007), 909-914CODEN: 3-Pyrrolylacrylic acid (PAA), 5-(3-pyrrolyl)-2,4-pentadienoic (PPDA), 3-pyrrolylpentanoic (PPA) were synthesized used construct label-free gene sensors based pyrrole films. Electrochem. impedance spectroscopy (EIS) obtain readout sensors. Comparison PPDA-contg. contg. (PPA), similar functionalized satd. side chain, showed unsatd. chains superior biosensor applications. Sensors copolymers both PAA PPDA evaluated across wide range oligonucleotide concns. highest sensitivity exhibited poly(Py-co-PPDA) sensor whose EIS spectra well resolved, changes charge-transfer resistance, index response, largest among materials studied. had detection limit 0.5 nM good selectivity. ®https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BD2sXmtFSlug%253D%253D&md5=3c8ac59f19b4076f9648bdd7972d537b7Zujovic, Z.; Webber, L.; Brown, S. P. Self-assembled oligoanilinic nanosheets: Molecular structure revealed solid-state NMR spectroscopy. 2015, 48 (24), 8838– 8843, 10.1021/acs.macromol.5b02204 Scholar7Self-Assembled Oligoanilinic Nanosheets: Structure Revealed Solid-State SpectroscopyZujovic, Zoran; Amy Jadranka; Steven P.Macromolecules (2015), 8838-8843CODEN: products obtained during stages oxidative polymn. aniline "falling pH" reaction investigated using multinuclear magic-angle spinning (MAS) combined first-principles chem. shielding calcns. GIPAW (gauge-including projector augmented wave) method. sample starting 50:50 mixt. U-13C 15N-labeled aniline; two-dimensional 13C refocused INADEQUATE, 15N-13C double CP, 15N PDSD, 1H-13C/15N INEPT MAS presence quinoneimine structural units. Structural models consistent connectivities INADEQUATE Double CP proposed. shift performed model structures proposed oligomeric structures; noting do take into account intermol. hydrogen bonding CH-π interactions, agreement discrepancy expt. discussed. ®https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2MXitVWit7fO&md5=767ee6bdd0da5d484a6bb5017c5ff6c18Zujovic, Chan, E. Negatively charged grafted poly(3-hexylthiophene): impact order dynamics. (15), 7123– 7137, 10.1021/acs.macromol.4c00126 reference.9Chan, Sun, X.; Recent progress future prospects electronics. 56 (11), 3755– 3773, 10.1021/acs.macromol.3c00254 Scholar9Recent Progress Future Prospects Transient ElectronicsChan, Eddie Wai Chi; Xin; (2023), 3755-3773CODEN: review. electronics rapidly growing focuses development intentionally degraded environmentally physiol. safe byproducts after well-defined period operation. limited time frame makes them potential candidates such biomedicine wearable mitigating problem waste. Polymer-based attracting increasing interest due many advantages, extensive modification capabilities transience functionality, biocompatibility, flexible stretchable formats Perspective, discuss recent highlighting existing strategies degrdn.: composites biodegradable copolymers/block or fully (bio)degradable conjugated degradable linkers, via dissoln. then highlight applications Finally, provide outlook challenges overcome fulfill promise devices. ®https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BB3sXhtVCqsbrO&md5=6ba6c3c119201d738e3a27ecaa3bd99d10Xu, D.; Liu, C.-Y.; Craig, Divergent shear thinning thickening networks semidilute entangled solutions. 2011, 44 (7), 2343– 2353, 10.1021/ma2000916 Scholar10Divergent Shear Thinning Thickening Behavior Supramolecular Semidilute Entangled SolutionsXu, Dong-Hua; Chen-Yang; L.Macromolecules (2011), 2343-2353CODEN: steady metallo-supramol. bis-Pd(II) cross-linkers solns. poly(4-vinylpyridine) (PVP) DMSO N,N-dimethylformamide (DMF) reported. depends dissocn. rate assocn. cross-linkers, concn. soln. divergent behavior-shear vs. thickening-of samples identical different cross-linker explored paper. connected competition scales: av. remains (τ1) local relaxation segment chain (τsegment). When τ1 larger τsegment, obsd. smaller only ®https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC3MXjtVKgs7s%253D&md5=180354e79a5ca8481ea1aeb51db4b45711Lenhardt, M.; Black Ramirez, Lee, B.; Kouznetsova, Mechanistic insights sonochemical activation multimechanophore cyclopropanated polybutadiene (18), 6396– 6403, 10.1021/acs.macromol.5b01677 Scholar11Mechanistic Insights Sonochemical Activation Multimechanophore Cyclopropanated Polybutadiene PolymersLenhardt, Jeremy Ashley Bobin; Tatiana 6396-6403CODEN: Structure-activity relationships mechanochem. gem-dichlorocyclopropane (gDCC)-based triggered pulsed ultrasound flow-induced transformations gDCC mechanophores 2,3-dichloroalkenes monitoring function initial mol. wt. sonication conditions. scission invariant power, temp., concn., solvent sensitive results practical implications sonochem. tool quantifying relative mech. strength scissile conceptual thinking nature force distributions experienced expts. ®https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2MXhsVyntbrO&md5=25afd446a21a52da702b3b9e56343f6312Wang, S.; Panyukov, Rubinstein, Quantitative adjustment parameter Lake–Thomas theory energy. 2019, 52 2772– 2777, 10.1021/acs.macromol.8b02341 Scholar12Quantitative Adjustment Energy Parameter Lake-Thomas Theory Fracture EnergyWang, Shu; Sergey; Michael; (2019), 2772-2777CODEN: present framework adding details extension force-coupled bond tear rubbery crack propagation. Incorporating data reported single-mol. provides est. stored per ∼60 kJ mol-1 typical hydrocarbon below carbon-carbon Opportunities test exploit exptl. systems ®https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1MXltlSms70%253D&md5=48e2802d9c94411e09c6bd3ddf22e4d013Shull, R.; Kramer, Hadziioannou, G.; Tang, Segregation interfaces immiscible homopolymers. 1990, 23 (22), 4780– 4787, 10.1021/ma00224a006 Scholar13Segregation homopolymersShull, Edward Georges; WingMacromolecules (1990), 4780-7CODEN: Predictions mean-field dependence perdeuterostyrene-2-vinylpyridine diblock (I) interface polystyrene (II)-poly(2-vinylpyridine) blends equil. II quant. accurate values which limiting value assocd. formation micelles. regime micelles complicated tendency segregate surface weaker region. potentials micelle transition detd. ®https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADyaK3cXlsleit7w%253D&md5=cbfd5934191aafc3ad3eea611a1dcb9a14Sadman, Wang, Q.; Chen, Y.; Keshavarz, Jiang, Shull, R. Influence hydrophobicity complexation. 2017, 50 (23), 9417– 9426, 10.1021/acs.macromol.7b02031 Scholar14Influence Hydrophobicity Polyelectrolyte ComplexationSadman, Kazi; Qifeng; Yaoyao; Bavand; Zhang; R.Macromolecules (2017), 9417-9426CODEN: complexes fascinating class soft span spectrum low-viscosity fluids solids. accessed modulating extent electrostatic complexes. However, realize level correlated response. demonstrates making amendments architecture, possible affect salt responsiveness systematic manner. achieved quaternizing (QVP) Me, Et, Pr substituents-thereby length-and complexing common anionic polyelectrolyte, poly(styrenesulfonate). compared hydrophilic system poly(styrenesulfonate) poly(diallyldimethylammonium) swelling response stimuli. hydrophobic found resistant doping salt, yet complex remain contingent overall ratio itself, following near universal swelling-modulus master curves quantified work. rheol. behaviors QVP coacervates approx. same, requiring higher demonstrating tuning stability general, while still preserving ability processed "saloplastically". ®https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2sXhvVWmtL3M&md5=3302dd14f8ff914fd357675b8a44372115Hafner, Pal, Lewis, Keten, Network topology percolation adaptable networks. 13 1545– 1550, 10.1021/acsmacrolett.4c00523 reference.16Hillmyer, Editorial. 2629– 2630, 10.1021/acs.macromol.9b00529 reference.Cited By Click copied!This been cited publications.Download PDFFiguresReferences Get e-AlertsGet e-AlertsMacromoleculesCite copied!https://doi.org/10.1021/acs.macromol.4c03086Published 2025Copyright permissionsArticle Views-Altmetric-Citations-Learn metrics closeArticle Views COUNTER-compliant sum text downloads since November 2008 (both PDF HTML) institutions individuals. These regularly updated reflect usage up last few days.Citations articles citing article, calculated Crossref daily. Find information counts.The Altmetric Attention Score quantitative measure attention online. Clicking donut icon load page altmetric.com additional score social media article. how calculated.Recommended Articles FiguresReferencesThis figures.References https://pubs.acs.org/page/mamobx/vi/ai-polymer-science?ref=vi_collection.There https://pubs.acs.org/page/vi/polymer-physics?ref=vi_collection.There 5Grafting 6Novel 7Self-Assembled 9Recent 10Divergent 11Mechanistic 12Quantitative 13Segregation 14Influence reference.

Language: Английский

Citations

0
Self-assembly of architected macromolecules: Bridging a gap between experiments and simulations DOI Open Access
Ji Woong Yu, Changsu Yoo, Suchan Cho

et al.

Chemical Physics Reviews, Journal Year: 2025, Volume and Issue: 6(1)

Published: Jan. 27, 2025

Macromolecular self-assembly is essential in life and interfacial science. A macromolecule consisting of chemically distinct components tends to self-assemble a selective solvent minimize the exposure solvophobic segments medium while solvophilic adopt extended conformations. While micelles composed linear block copolymers represent classic examples such solution assembly, recent interest focuses on complex macromolecules with nonlinear architectures, as star, graft, bottlebrush. Such include several hundreds polymer chains covalently tied core backbone. The pre-programmed, non-exchangeable chain arrangement makes huge difference their self-assembly. field has witnessed tremendous advances synthetic methodologies construct desired leading discoveries exotic behavior. Thanks rapid evolution computing power, computer simulation also been an emerging complementary approach for understanding association mechanism further predicting self-assembling morphologies. However, simulating architected posed challenge number objects should be included simulations. Comparing experimental results simulations not always straightforward, routes well-defined model systems systematically controlled structural parameters are often available. In this manuscript, we propose bridge gap between experiments macromolecules. We focus key articles area reporting evidence details cover literature. start discussing applicable investigate across multiple levels chemical resolution from all-atom particle dynamics. Then, delve into topological design, synthesis, macromolecules, including dendritic/star, network, graft/bottlebrush polymers, understand architectural effect expand our discourse embrace toward realizing more systems. For example, presence strong Coulombic interactions, case polyelectrolytes, geometric constraints, other solutions, exemplified by inorganic fillers, introduced. Finally, challenges perspectives discussed final section manuscript.

Language: Английский

Citations

0
The Role of Artificial Intelligence and Machine Learning in Polymer Characterization: Emerging Trends and Perspectives DOI Creative Commons
Rick S. van den Hurk, Bob W.J. Pirok, Tijmen S. Bos

et al.

Chromatographia, Journal Year: 2025, Volume and Issue: unknown

Published: April 4, 2025

Language: Английский

Citations

0
Designing for degradation: the importance of considering biotic and abiotic polymer degradation DOI Creative Commons
Omar Tantawi, Wontae Joo, Edward A. Martin

et al.

Environmental Science Processes & Impacts, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

The increasing global plastic demand creates a critical need to gain insight into environmental processes that govern degradation in order inform novel design of sustainable polymers.

Language: Английский

Citations

0
Graph Neural Networks for Surface Tension Prediction of Polymers: A Comparative Analysis with Descriptor-Based Models DOI
Javad Tamnanloo, Abdol Hadi Mokarizadeh, Farzad Toiserkani

et al.

Macromolecules, Journal Year: 2025, Volume and Issue: unknown

Published: April 13, 2025

Language: Английский

Citations

0
Designing Polymers with Molecular Weight Distribution-Based Machine Learning DOI
Jenny Hu, Zachary M. Sparrow, Brian G. Ernst

et al.

Journal of the American Chemical Society, Journal Year: 2025, Volume and Issue: unknown

Published: March 14, 2025

Commodity plastics such as high density polyethylene (HDPE) have become integral to society. However, the potentially long-lasting ecological impacts of these spurred researchers search for more sustainable solutions. One solution is develop a method designing with tunable and improved properties, thus decreasing amount material needed various applications. In this work, we report machine learning approach that maps relationship between polymer molecular weight distributions (MWDs) physical properties (tensile rheological) HDPE. Using approach, design generate HDPE materials user-specified valorize degraded postconsumer waste. Implementation development will facilitate next-generation commodity enable efficient recycling, thereby lowering overall impact on environment.

Language: Английский

Citations

0