{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,3,15]],"date-time":"2024-03-15T00:36:21Z","timestamp":1710462981994},"posted":{"date-parts":[[2024]]},"group-title":"SSRN","reference-count":91,"publisher":"Elsevier BV","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"DOI":"10.2139\/ssrn.4758171","type":"posted-content","created":{"date-parts":[[2024,3,13]],"date-time":"2024-03-13T16:19:21Z","timestamp":1710346761000},"source":"Crossref","is-referenced-by-count":0,"title":["Crystal Structure of Poly(Propylene 2,5-Furandicarboxylate) Unraveled Through Computational Spectroscopy"],"prefix":"10.2139","author":[{"given":"Catarina  F.","family":"Araujo","sequence":"first","affiliation":[]},{"given":"Sim\u00e3o  V.","family":"Pandeirada","sequence":"additional","affiliation":[]},{"given":"In\u00eas  M.","family":"Oliveira","sequence":"additional","affiliation":[]},{"given":"Guilherme","family":"Rosa","sequence":"additional","affiliation":[]},{"given":"Beatriz","family":"Agostinho","sequence":"additional","affiliation":[]},{"given":"Armando","family":"Silvestre","sequence":"additional","affiliation":[]},{"given":"Andreia  F.","family":"Sousa","sequence":"additional","affiliation":[]},{"given":"Svemir","family":"Rudi\u0107","sequence":"additional","affiliation":[]},{"given":"Pedro","family":"Duarte Vaz","sequence":"additional","affiliation":[]},{"given":"Mariela  M.","family":"Nolasco","sequence":"additional","affiliation":[]},{"given":"Paulo","family":"Ribeiro-Claro","sequence":"additional","affiliation":[]}],"member":"78","reference":[{"key":"ref1","article-title":"Avantium and Origin Materials to Accelerate the Mass Production of FDCA and PEF for Advanced Chemicals and Plastics","author":"N V Avantium","journal-title":"20230221-Avantium-and-Origin-Materials-to-Accelerate-the-Mass-Production-of-FDCA-and-PEF-for-Advanced-Chemicals-and-Plastics"},{"issue":"5","key":"ref2","article-title":"The Road to Bring FDCA and PEF to the Market","volume":"2022","author":"E Jong","journal-title":"Polymers (Basel)"},{"issue":"22","key":"ref3","doi-asserted-by":"crossref","first-page":"8795","DOI":"10.1039\/D1GC02082J","article-title":"Recommendations for Replacing PET on Packaging, Fiber, and Film Materials with Biobased Counterparts","volume":"2021","author":"A F Sousa","journal-title":"GREEN CHEMISTRY"},{"issue":"2","key":"ref4","doi-asserted-by":"crossref","first-page":"117","DOI":"10.1038\/s41578-021-00407-8","article-title":"Bioplastics for a Circular Economy","volume":"2022","author":"J G Rosenboom","journal-title":"Nat Rev Mater"},{"key":"ref5","doi-asserted-by":"crossref","DOI":"10.1016\/j.progpolymsci.2021.101430","article-title":"Bio-Based Polyesters: Recent Progress and Future Prospects","volume":"120","author":"Q N Zhang","year":"2021","journal-title":"Prog Polym Sci"},{"issue":"4","key":"ref6","article-title":"ADM Unveil Route To Biobased Polyester","volume":"94","author":"A H Tullo","year":"2016","journal-title":"Chem. Eng. News"},{"issue":"9","key":"ref7","doi-asserted-by":"crossref","DOI":"10.1021\/acs.macromol.8b00192","article-title":"Inside PEF: Chain Conformation and Dynamics in Crystalline and Amorphous Domains","author":"C F Araujo","year":"2018","journal-title":"Macromolecules"},{"key":"ref8","article-title":"From PEF to PBF: What Difference Does the Longer Alkyl Chain Make a Computational Spectroscopy Study of Poly","author":"M M Nolasco","journal-title":"Front Chem 2022"},{"issue":"25","key":"ref9","doi-asserted-by":"crossref","first-page":"16647","DOI":"10.1039\/C6CP01227B","article-title":"Glass Transition Dynamics and Cooperativity Length of Poly(Ethylene 2,5-Furandicarboxylate) Compared to Poly(Ethylene Terephthalate)","volume":"2016","author":"A Codou","journal-title":"PHYSICAL CHEMISTRY CHEMICAL PHYSICS"},{"key":"ref10","author":"A Bourdet","journal-title":"Molecular Mobility in Amorphous Biobased Copolyesters Obtained with 2,5-and 2,4-Furandicarboxylate Acid. Polymer (Guildf) 2021"},{"key":"ref11","first-page":"4748","article-title":"Polymer (Guildf)","volume":"55","author":"S K Burgess","year":"2014","journal-title":"Oxygen Sorption and Transport in Amorphous Poly(Ethylene Furanoate)"},{"key":"ref12","first-page":"2184","volume":"48","author":"S K Burgess","year":"2015","journal-title":"Carbon Dioxide Sorption and Transport in Amorphous Poly(Ethylene Furanoate)"},{"issue":"4","key":"ref13","doi-asserted-by":"crossref","first-page":"1383","DOI":"10.1021\/ma5000199","article-title":"Chain Mobility, Thermal, and Mechanical Properties of Poly(Ethylene Furanoate) Compared to Poly(Ethylene Terephthalate)","volume":"47","author":"S K Burgess","year":"2014","journal-title":"Macromolecules"},{"issue":"2","key":"ref14","doi-asserted-by":"crossref","first-page":"498","DOI":"10.1021\/acs.macromol.1c01316","article-title":"Comparative Study of Oxygen Diffusion in Polyethylene Terephthalate and Polyethylene Furanoate Using Molecular Modeling: Computational Insights into the Mechanism for Gas Transport in Bulk Polymer Systems","volume":"2022","author":"J C Lightfoot","journal-title":"Macromolecules"},{"key":"ref15","author":"M Zhao","journal-title":"Gas Barrier Properties of Furan-Based Polyester Films Analyzed Experimentally and by Molecular Simulations. Polymer (Guildf) 2021"},{"issue":"23","key":"ref16","doi-asserted-by":"crossref","first-page":"10526","DOI":"10.1021\/acs.macromol.0c02297","article-title":"Evidence of Nanostructure Development from the Molecular Dynamics of Poly(Pentamethylene 2,5-Furanoate)","volume":"53","author":"D E Martinez-Tong","year":"2020","journal-title":"Macromolecules"},{"key":"ref17","article-title":"Polymer (Guildf) 2020","author":"B Robles-Hernandez","journal-title":"Alkylene 2,5-Furanoate)s Thin Films: Morphology, Crystallinity and Nanomechanical Properties"},{"issue":"25","key":"ref18","doi-asserted-by":"crossref","first-page":"9558","DOI":"10.1021\/acssuschemeng.0c02840","article-title":"Fully Biobased Superpolymers of 2,5-Furandicarboxylic Acid with Different Functional Properties: From Rigid to Flexible, High Performant Packaging Materials","volume":"8","author":"G Guidotti","year":"2020","journal-title":"ACS Sustain Chem Eng"},{"issue":"21","key":"ref19","doi-asserted-by":"crossref","first-page":"17863","DOI":"10.1021\/acssuschemeng.9b04407","article-title":"Evidence of a 2D-Ordered Structure in Biobased Poly(Pentamethylene Furanoate) Responsible for Its Outstanding Barrier and Mechanical Properties","volume":"7","author":"G Guidotti","year":"2019","journal-title":"ACS Sustain Chem Eng"},{"issue":"9","key":"ref20","doi-asserted-by":"crossref","DOI":"10.3390\/ijms20092187","article-title":"Block Copolyesters Containing 2,5-Furan and Trans-1,4-Cyclohexane Subunits with Outstanding Gas Barrier Properties","volume":"20","author":"G Guidotti","year":"2019","journal-title":"Int J Mol Sci"},{"issue":"7","key":"ref21","doi-asserted-by":"crossref","DOI":"10.3390\/polym10070785","article-title":"Poly(Propylene 2,5-Thiophenedicarboxylate) vs. Poly(Propylene 2,5-Furandicarboxylate): Two Examples of High Gas Barrier Bio-Based Polyesters","volume":"2018","author":"G Guidotti","journal-title":"Polymers (Basel)"},{"key":"ref22","doi-asserted-by":"crossref","first-page":"284","DOI":"10.1016\/j.eurpolymj.2018.07.027","article-title":"Ordered Structures of Poly(Butylene 2,5-Thiophenedicarboxylate) and Their Impact on Material Functional Properties","volume":"106","author":"G Guidotti","year":"2018","journal-title":"Eur Polym J"},{"key":"ref23","author":"O G Galvez","journal-title":"Inter and Intra Molecular Dynamics in Poly(Trimethylene 2,5-Furanoate) as Revealed by Infrared and Broadband Dielectric Spectroscopies. Polymer (Guildf) 2023"},{"issue":"6","key":"ref24","doi-asserted-by":"crossref","DOI":"10.3390\/polym12061355","article-title":"Broadband Dielectric Spectroscopy Study of Biobased Poly(Alkylene 2,5-Furanoate)s' Molecular Dynamics","volume":"2020","author":"M Soccio","journal-title":"Polymers (Basel)"},{"key":"ref25","article-title":"Cooperativity and Fragility in Furan-Based Polyesters with Different Glycolic Subunits as Compared to Their Terephthalic Counterparts","author":"C Fosse","year":"2022","journal-title":"J Non Cryst Solids"},{"issue":"17","key":"ref26","doi-asserted-by":"crossref","first-page":"6533","DOI":"10.1021\/acs.macromol.9b01320","article-title":"Chain Conformation, Molecular Dynamics, and Thermal Properties of Poly(n-Methylene 2,5-Furanoates) as a Function of Methylene Unit Sequence Length","volume":"52","author":"G Papamokos","year":"2019","journal-title":"Macromolecules"},{"issue":"23","key":"ref27","doi-asserted-by":"crossref","first-page":"15696","DOI":"10.1039\/C8CP01810C","article-title":"Effect of Chemical Structure on the Subglass Relaxation Dynamics of Biobased Polyesters as Revealed by Dielectric Spectroscopy: 2,5-Furandicarboxylic Acid vs. Trans-1,4-Cyclohexanedicarboxylic Acid","volume":"2018","author":"L Genovese","journal-title":"PHYSICAL CHEMISTRY CHEMICAL PHYSICS"},{"issue":"17","key":"ref28","doi-asserted-by":"crossref","first-page":"3759","DOI":"10.1002\/pola.24812","article-title":"Synthesis and Characterization of Poly(2,5-Furan Dicarboxylate)s Based on a Variety of Diols","volume":"49","author":"M Gomes","year":"2011","journal-title":"JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY"},{"issue":"5","key":"ref29","doi-asserted-by":"crossref","first-page":"1026","DOI":"10.1002\/pola.25859","article-title":"A Series of Furan-Aromatic Polyesters Synthesized via Direct Esterification Method Based on Renewable Resources","volume":"2012","author":"M Jiang","journal-title":"JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY"},{"issue":"8","key":"ref30","doi-asserted-by":"crossref","first-page":"4162","DOI":"10.1039\/C5GC00991J","article-title":"Fully Biobased Poly(Propylene 2,5-Furandicarboxylate) for Packaging Applications: Excellent Barrier Properties as a Function of Crystallinity","volume":"2015","author":"M Vannini","journal-title":"GREEN CHEMISTRY"},{"key":"ref31","doi-asserted-by":"crossref","first-page":"28","DOI":"10.1016\/j.polymer.2015.01.080","article-title":"Comparison of Thermal Behavior and Solid State Structure with Its Terephthalate and Naphthalate Homologues","volume":"62","author":"G Z Papageorgiou","year":"2015","journal-title":"Polymer (Guildf)"},{"issue":"2","key":"ref32","doi-asserted-by":"crossref","first-page":"120","DOI":"10.7569\/JRM.2014.634139","article-title":"From Fossil Resources to Renewable Resources: Synthesis, Structure, Properties and Comparison of Terephthalic Acid-2,5-Furandicarboxylic Acid-Diol Copolyesters","volume":"3","author":"M Jiang","year":"2015","journal-title":"J Renew Mater"},{"key":"ref33","first-page":"503","volume":"99","author":"M Kwiatkowska","journal-title":"Fully Biobased Multiblock Copolymers of Furan-Aromatic Polyester and Dimerized Fatty Acid: Synthesis and Characterization. Polymer (Guildf) 2016"},{"issue":"9","key":"ref34","article-title":"Copolyesters Based on 2,5-Furandicarboxylic Acid (FDCA): Effect of 2,2,4,4-Tetramethyl-1,3-Cyclobutanediol Units on Their Properties","volume":"2017","author":"J G Wang","journal-title":"Polymers (Basel)"},{"key":"ref35","volume":"2","author":"K Haernvall","journal-title":"Polyol Structure Influences Enzymatic Hydrolysis of Bio-Based"},{"issue":"9","key":"ref36","volume":"12","journal-title":"Biotechnol J 2017"},{"key":"ref37","doi-asserted-by":"crossref","first-page":"101","DOI":"10.1016\/j.eurpolymj.2018.03.009","article-title":"Fully Bio-Based Poly(Propylene Succinate-Co-Propylene Furandicarboxylate) Copolyesters with Proper Mechanical, Degradation and Barrier Properties for Green Packaging Applications","volume":"102","author":"H Hua","year":"2018","journal-title":"Eur Polym J"},{"key":"ref38","first-page":"594","volume":"63","author":"M Kwiatkowska","year":"2018","journal-title":"Effect of Thermal Aging on the Crystalline Structure and Mechanical Performance of Fully Bio-Based, Furan-Ester, Multiblock Copolymers. Polimery"},{"issue":"3","key":"ref39","doi-asserted-by":"crossref","first-page":"3282","DOI":"10.1021\/acssuschemeng.8b05288","article-title":"Effects of Various 1,3-Propanediols on the Properties of Poly(Propylene Furandicarboxylate)","volume":"7","author":"J G Wang","year":"2019","journal-title":"ACS Sustain Chem Eng"},{"issue":"13","key":"ref40","article-title":"Copolyesters Developed from Bio-Based 2,5-Furandicarboxylic Acid: Synthesis, Sequence Distribution, Mechanical, and Barrier Properties of Poly(Propylene-Co-1,4-Cyclohexanedimethylene 2,5-Furandicarboxylate)s","author":"Z Jia","year":"2019","journal-title":"J Appl Polym Sci"},{"key":"ref41","doi-asserted-by":"crossref","first-page":"186","DOI":"10.1016\/j.tca.2018.12.003","article-title":"Temperature-Induced Polymorphism in Bio-Based Poly(Propylene 2,5-Furandicarboxylate)","volume":"677","author":"M C Righetti","year":"2019","journal-title":"Thermochim Acta"},{"issue":"2","key":"ref42","doi-asserted-by":"crossref","first-page":"402","DOI":"10.1039\/C9SM02081K","article-title":"Influence of Asymmetric Substituent Group 2-Methyl-1,3-Propanediol on Bio-Based Poly(Propylene Furandicarboxylate) Copolyesters","volume":"16","author":"Z Y Yang","year":"2020","journal-title":"Soft Matter"},{"issue":"7","key":"ref43","doi-asserted-by":"crossref","first-page":"2622","DOI":"10.1021\/acs.biomac.0c00039","article-title":"Polymorphism and Multiple Melting Behavior of Bio-Based Poly(Propylene 2,5-Furandicarboxylate)","volume":"21","author":"M C Righetti","year":"2020","journal-title":"Biomacromolecules"},{"key":"ref44","author":"M Soccio","journal-title":"Wrinkling Poly(Trimethylene 2,5-Furanoate) Free-Standing Films: Nanostructure Formation and Physical Properties. Polymer (Guildf) 2020"},{"issue":"21","key":"ref45","doi-asserted-by":"crossref","DOI":"10.3390\/ma13214880","article-title":"Towards High Molecular Weight Furan-Based Polyesters: Solid State Polymerization Study of Bio-Based Poly(Propylene Furanoate) and Poly(Butylene Furanoate)","volume":"2020","author":"L Papadopoulos","journal-title":"MATERIALS"},{"issue":"18","key":"ref46","article-title":"Preparation of Biobased Poly(Propylene 2,5-Furandicarboxylate) Fibers: Mechanical, Thermal and Hydrolytic Degradation Properties","volume":"2021","author":"S Q Chen","journal-title":"J Appl Polym Sci"},{"issue":"5","key":"ref47","doi-asserted-by":"crossref","first-page":"1536","DOI":"10.1002\/pen.25675","article-title":"The Effect of Annealing on Tensile Properties of Injection Molded Biopolyesters Based on 2,5-Furandicarboxylic Acid","volume":"2021","author":"A Zubkiewicz","journal-title":"Polym Eng Sci"},{"issue":"2","key":"ref48","doi-asserted-by":"crossref","first-page":"722","DOI":"10.1007\/s10924-022-02657-1","article-title":"Influence of the Multiple Injection Moulding and Composting Time on the Properties of Selected Packaging and Furan-Based Polyesters","volume":"2023","author":"S Paszkiewicz","journal-title":"J Polym Environ"},{"issue":"3","key":"ref49","doi-asserted-by":"crossref","first-page":"2144","DOI":"10.1021\/acsapm.2c02161","article-title":"High-Barrier Biobased Copolyesters with Targeted Glass Transition Temperatures as Renewable Alternatives for PET","volume":"2023","author":"A M Ahmed","journal-title":"ACS Appl Polym Mater"},{"key":"ref50","first-page":"544","volume":"44","author":"P D Coates","year":"2003","journal-title":"Process Vibrational Spectroscopy and Ultrasound Measurements in Polymer Melt Extrusion"},{"key":"ref51","first-page":"51","article-title":"Combination of NIR, Raman, Ultrasonic and Dielectric Spectroscopy for in-Line Monitoring of the Extrusion Process","volume":"230","author":"I Alig","year":"2005","journal-title":"th European Symposium on Polymer Spectroscopy (ESOPS 16)"},{"issue":"5","key":"ref52","doi-asserted-by":"crossref","first-page":"611","DOI":"10.1366\/0003702053946001","article-title":"Vibrational Spectroscopic and Ultrasound Analysis for In-Process Characterization of High-Density Polyethylene\/Polypropylene Blends during Melt Extrusion","volume":"59","author":"S E Barnes","year":"2005","journal-title":"Appl Spectrosc"},{"issue":"6","key":"ref53","doi-asserted-by":"crossref","DOI":"10.1088\/0957-0233\/21\/6\/062001","article-title":"Monitoring of Polymer Melt Processing","author":"I Alig","year":"2010","journal-title":"Meas Sci Technol"},{"issue":"7","key":"ref54","doi-asserted-by":"crossref","first-page":"578","DOI":"10.1016\/j.trac.2009.12.012","article-title":"Vibrational Spectroscopy Provides a Green Tool for Multi-Component Analysis","volume":"2010","author":"J Moros","journal-title":"TRAC-TRENDS IN ANALYTICAL CHEMISTRY"},{"key":"ref55","author":"E Forestier","journal-title":"A Proposal for Enhanced Microstructural Development of Poly(Ethylene 2,5-Furandicarboxylate), PEF, upon Stretching: On Strain-Induced Crystallization and Amorphous Phase Stability Improvement. Polymer (Guildf) 2022"},{"issue":"3","key":"ref56","doi-asserted-by":"crossref","DOI":"10.3390\/polym15030661","article-title":"Mechanical Behaviour and Induced Microstructural Development upon Simultaneous and Balanced Biaxial Stretching of Poly(Ethylene Furandicarboxylate)","volume":"2023","author":"E Forestier","journal-title":"Polymers (Basel)"},{"key":"ref57","author":"E Forestier","journal-title":"Understanding of Strain-Induced Crystallization Developments Scenarios for Polyesters: Comparison of Poly(Ethylene Furanoate), PEF, and Poly (Ethylene Terephthalate), PET. Polymer (Guildf) 2020"},{"issue":"19","key":"ref58","doi-asserted-by":"crossref","first-page":"8693","DOI":"10.1021\/acs.macromol.0c00691","article-title":"Conformational Change Analysis of Poly(Ethylene 2,5-Furandicarboxylate) and Poly(Ethylene Terephthalate) under Uniaxial Stretching","volume":"2020","author":"E Forestier","journal-title":"Macromolecules"},{"key":"ref59","first-page":"13","article-title":"Comparative Analysis of the Mechanical Behaviour of PEF and PET Uniaxial Stretching Based on the Time\/Temperature Superposition Principle","volume":"2021","author":"E Forestier","journal-title":"Polymers (Basel)"},{"issue":"2","key":"ref60","doi-asserted-by":"crossref","DOI":"10.3390\/polym15020401","article-title":"Incorporating Graphene Nanoplatelets and Carbon Nanotubes in Biobased Poly(Ethylene 2,5-Furandicarboxylate): Fillers' Effect on the Matrix's Structure and Lifetime","volume":"2023","author":"D Kourtidou","journal-title":"Polymers (Basel)"},{"issue":"23","key":"ref61","doi-asserted-by":"crossref","first-page":"5815","DOI":"10.1039\/D1SM00592H","article-title":"Molecular Mobility and Crystallization of Renewable Poly(Ethylene Furanoate) in Situ Filled with Carbon Nanotubes and Graphene Nanoparticles","volume":"2021","author":"D Kourtidou","journal-title":"Soft Matter"},{"issue":"12","key":"ref62","doi-asserted-by":"crossref","first-page":"1616","DOI":"10.1021\/acsmacrolett.1c00676","article-title":"Unexpected Susceptibility of Poly(Ethylene Furanoate) to UV Irradiation: A Warning Light for Furandicarboxylic Acid?","volume":"2021","author":"E Maaskant","journal-title":"ACS Macro Lett"},{"issue":"6","key":"ref63","doi-asserted-by":"crossref","first-page":"683","DOI":"10.1002\/jrs.6529","article-title":"Monitoring the Thermal Behavior of Polyethylene 2,5-Furandicarboxylate Using Raman Spectroscopy","volume":"2023","author":"M Bouita","journal-title":"JOURNAL OF RAMAN SPECTROSCOPY"},{"issue":"2","key":"ref64","doi-asserted-by":"crossref","DOI":"10.3390\/ma12020328","article-title":"Co-Polymers Based on Poly(1,4-Butylene 2,5-Furandicarboxylate) and Poly(Propylene Oxide) with Tuneable Thermal Properties: Synthesis and Characterization","volume":"2019","author":"M Matos","journal-title":"MATERIALS"},{"issue":"39","key":"ref65","doi-asserted-by":"crossref","first-page":"5324","DOI":"10.1039\/C9PY00844F","article-title":"Highly Transparent Films of New Copolyesters Derived from Terephthalic and 2,4-Furandicarboxylic Acids","volume":"10","author":"S Zaidi","year":"2019","journal-title":"Polym Chem"},{"key":"ref66","article-title":"Recent and Future Developments on TOSCA at ISIS","volume":"554","author":"S F Parker","year":"2014","journal-title":"DYNAMICS OF MOLECULES AND MATERIALS-II"},{"key":"ref67","doi-asserted-by":"crossref","first-page":"68","DOI":"10.1016\/j.nima.2018.04.009","article-title":"The Neutron Guide Upgrade of the TOSCA Spectrometer","volume":"896","author":"R S Pinna","year":"2018","journal-title":"NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT"},{"issue":"12","key":"ref68","first-page":"1325","volume":"65","author":"S F Parker","year":"2011","journal-title":"Vibrational Spectroscopy with Neutrons: A Review of New Directions. Appl Spectrosc"},{"key":"ref69","article-title":"Inside Bio-Based Furan Polymers: Conformation and Dynamics in Crystalline and Amorphous Domains","author":"M M Nolasco","year":"2021","journal-title":"STFC ISIS Neutron and Muon Source"},{"issue":"3","key":"ref70","doi-asserted-by":"crossref","first-page":"226","DOI":"10.1016\/S0010-4655(03)00520-4","article-title":"The New Version of the Software for Analyzing and interpreting INS Spectra","volume":"157","author":"A J Ramirez-Cuesta","year":"2004","journal-title":"Comput Phys Commun"},{"key":"ref71","first-page":"567","volume":"220","author":"S J Clark","journal-title":"First Principles Methods Using CASTEP. ZEITSCHRIFT FUR KRISTALLOGRAPHIE 2005"},{"issue":"15","key":"ref72","doi-asserted-by":"crossref","DOI":"10.1103\/PhysRevB.73.155114","article-title":"Variational Density-Functional Perturbation Theory for Dielectrics and lattice Dynamics","author":"K Refson","year":"2006","journal-title":"Phys Rev B"},{"issue":"18","key":"ref73","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","article-title":"Generalized Gradient Approximation Made Simple","volume":"77","author":"J P Perdew","year":"1996","journal-title":"Phys Rev Lett"},{"issue":"7","key":"ref74","doi-asserted-by":"crossref","DOI":"10.1103\/PhysRevLett.102.073005","article-title":"Accurate Molecular Van Der Waals Interactions from Ground-State Electron and Free-Atom Reference Data","volume":"102","author":"A Tkatchenko","year":"2009","journal-title":"Phys Rev Lett"},{"key":"ref75","first-page":"21","article-title":"Electronic and Vibrational Properties of Tetragonal zirconia under Pressure: A Density Functional Theory Study","author":"V Milman","year":"2009","journal-title":"JOURNAL OF PHYSICS-CONDENSED MATTER"},{"key":"ref76","first-page":"1380","volume":"2020","author":"M M Nolasco","journal-title":"Amorphous Polymer? Structure-Property Relationships in 2,4-FDCA and 2,4-PEF"},{"key":"ref77","first-page":"90163","volume":"20","author":"I J Desborough","year":"1979","journal-title":"The Structure of Poly(Trimethylene Terephthalate)"},{"issue":"5","key":"ref78","doi-asserted-by":"crossref","first-page":"4824","DOI":"10.1021\/acsomega.8b00506","article-title":"Crystalline Moduli of Polymers, Evaluated from Density Functional Theory Calculations under Periodic Boundary Conditions","volume":"3","author":"T Kurita","year":"2018","journal-title":"ACS Omega"},{"issue":"7","key":"ref79","doi-asserted-by":"crossref","first-page":"1954","DOI":"10.1021\/jp411560r","article-title":"Crystal Structure and Vibrational Spectra of Poly(Trimethylene Terephthalate) from Periodic Density Functional Theory Calculations","volume":"118","author":"D Galimberti","year":"2014","journal-title":"JOURNAL OF PHYSICAL CHEMISTRY B"},{"issue":"3","key":"ref80","first-page":"424","article-title":"Infrared Spectroscopic Analysis of Poly(Trimethylene Terephthalate)","volume":"42","author":"K J Kim","year":"2001","journal-title":"Polymer (Guildf)"},{"issue":"12","key":"ref81","first-page":"1325","volume":"65","author":"S F Parker","year":"2011","journal-title":"Vibrational Spectroscopy with Neutrons: A Review of New Directions. Appl Spectrosc"},{"issue":"7","key":"ref82","doi-asserted-by":"crossref","first-page":"2683","DOI":"10.1021\/ma052602e","article-title":"The Vibrational Spectrum and Ultimate Modulus of Polyethylene","volume":"39","author":"G D Barrera","year":"2006","journal-title":"Macromolecules"},{"issue":"41","key":"ref83","doi-asserted-by":"crossref","first-page":"7491","DOI":"10.1021\/acs.jpca.2c05397","article-title":"Inelastic Neutron Scattering from Thin Film Biaxially Oriented Polyethylene Terephthalate","volume":"2022","author":"Z D Stroupe","journal-title":"JOURNAL OF PHYSICAL CHEMISTRY A"},{"issue":"8","key":"ref84","doi-asserted-by":"crossref","first-page":"5419","DOI":"10.1039\/D2RA07625J","article-title":"Vibrational Spectra of Neutral and Doped Oligothiophenes and Polythiophene","volume":"2023","author":"S F Parker","journal-title":"RSC Adv"},{"issue":"4","key":"ref85","doi-asserted-by":"crossref","first-page":"1305","DOI":"10.1021\/acs.biomac.8b00110","article-title":"Hydrogen Bond Dynamics of Cellulose through Inelastic Neutron Scattering Spectroscopy","volume":"19","author":"C Araujo","year":"2018","journal-title":"Biomacromolecules"},{"issue":"5","key":"ref86","doi-asserted-by":"crossref","first-page":"609","DOI":"10.1002\/pol.1948.120030501","article-title":"Polymer Constitution and Fiber Properties","volume":"1948","author":"R Hill","journal-title":"Journal of Polymer Science"},{"issue":"3","key":"ref87","doi-asserted-by":"crossref","first-page":"377","DOI":"10.1016\/0079-6700(93)90013-3","article-title":"Molecular Theory of Mechanical Properties of Crystalline Polymers","volume":"18","author":"K Tashiro","year":"1993","journal-title":"Prog Polym Sci"},{"key":"ref88","doi-asserted-by":"crossref","first-page":"1066","DOI":"10.2472\/jsms.35.1066","article-title":"Elastic Moduli of Crystalline Region of Polytrimethylene Terephthalate","volume":"35","author":"K Nakamae","year":"1986","journal-title":"Journal of The Society of Materials Science"},{"issue":"4","key":"ref89","doi-asserted-by":"crossref","first-page":"799","DOI":"10.1002\/pol.1975.180130412","article-title":"Crystal Deformation in Aromatic Polyesters","volume":"13","author":"R Jakeways","year":"1975","journal-title":"Journal of Polymer Science Part B-Polymer Physics"},{"issue":"2","key":"ref90","doi-asserted-by":"crossref","first-page":"263","DOI":"10.1002\/pol.1976.180140206","article-title":"The Mechanical Properties and Structure of Poly(m-Methylene Terephthalate) Fibers","volume":"14","author":"I M Ward","year":"1976","journal-title":"Journal of Polymer Science Part B-Polymer Physics"},{"issue":"3","key":"ref91","doi-asserted-by":"crossref","first-page":"1967","DOI":"10.1002\/app.13424","article-title":"Instantaneous Elastic Recovery of Poly(Trimethylene Terephthalate) Filament","volume":"91","author":"K Q Chen","year":"2004","journal-title":"J Appl Polym Sci"}],"container-title":[],"original-title":[],"deposited":{"date-parts":[[2024,3,14]],"date-time":"2024-03-14T03:53:32Z","timestamp":1710388412000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.ssrn.com\/abstract=4758171"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024]]},"references-count":91,"URL":"https:\/\/doi.org\/10.2139\/ssrn.4758171","relation":{},"subject":[],"published":{"date-parts":[[2024]]},"subtype":"preprint"}}