PET Surface Research Articles

Computer-Aided Site-Specific PEGylation of PET Hydrolases for Enhanced PET Degradation.

The enormous accumulation of poly(ethylene terephthalate) (PET) waste has posed a serious threat to the environment and human health, and biodegradation with PET hydrolase (PETase) can be a possible solution. Herein, we propose site-specifically modifying PETase with amphiphilic polymers to improve the enzyme performance at ambient temperature. For this purpose, we devise a computer-aided strategy to prioritize the conjugation site, and polyethylene glycol (PEG) preparations of 0.55 to 10 kDa are site-specifically conjugated to PETase. The most active conjugate PETase-PEG 5k (PETase-5K) shows an increase of melting temperature (3.88 °C) and significantly improves PET degradation performance (3.5- and 3.1-fold increases at 30 and 40 °C, respectively). Experimental investigation and molecular dynamics simulations reveal that the site-specific PEGylation increases the hydrophobic solvent-accessible surface area and the binding capability to the PET surface, thickens the hydration layer, increases the intramolecular hydrogen bonding, reduces the interactions between water and the conjugated enzyme surface, and rigidifies the enzyme structure via hydrogen bonding and hydrophobic interactions between the polymer and the enzyme, thus leading to improved enzymatic performance of PETase-5K. We further validate the versatility of the site-specific PEGylation in one of the most evolved variants of PETase, FAST-PETase, by 1.8-fold improvement in PET degradation at 30 °C. The presented computer-aided site-specific conjugation strategy has opened a new avenue to enhancing PETase performance at ambient temperature, and the contribution of PEGylation to PETase unraveled in this work laid a foundation for the rational engineering of PET hydrolases.

A novel assessment method for the catalytic activity of ionic liquid degradation of PET

Ionic liquids (ILs) have been recognized as environmentally friendly and effective catalysts for poly (ethylene terephthalate) (PET) glycolysis. However, further investigation is required to gain a deeper understanding of the depolymerization mechanism. In this study, a series of experiments are conducted to investigate the impact of metallic and non-metallic ILs, containing diverse anions, on the interaction with PET surfaces. The findings indicate that the catalytic efficiency of IL is strongly correlated to the intensity of the interaction with PET. When the interface adhesion strength is more than twice that of PET/PET, the IL exhibits efficient catalytic properties in PET glycolysis. Therefore, an innovative approach involving the use of AFM for efficiently assessing highly effective IL catalysts is proposed. In addition, attenuated total reflectance Fourier transform-infrared (ATR-FTIR) spectroscopy and density functional theory (DFT) calculations further demonstrate the predominant interaction mechanism between ILs and PET. This research provides guiding significance for understanding the mechanism of PET glycolysis.

Visual detection of ochratoxin a based on GPE-PET bipolar electrode-electrochemiluminescence platform

A GPE-PET (graphene-polyethylene terephthalate) bipolar electrode-electrochemiluminescence (BPE-ECL) platform was developed for ochratoxin A (OTA) detection. PET served as the electrode sheet substrate, and GPE was drop-coated onto the surface of PET to form a conductive line. On the functional sensing interface, the thiol (-SH) modified OTA aptamer (OTA-Aptamer) are fixed on the surface of the gold-plated cathode through AuS bonds. The efficient electron transfer ability of methylene blue (MB) made the anode ECL signal strong. Due to competition between OTA and MB with OTA-Aptamer, leading to a decrease in ECL intensity of the [Ru(bpy)3]2+/TPA system on the BPE anode. Under optimized conditions, the GPE-PET BPE-ECL biosensor displayed superior sensitivity for OTA with a detection limit of 2 ng mL−1 and a wide linear concentration range of 5–100 ng mL−1. This method could be further applied to detect various toxins and had broad application prospects.

A customized self-assembled synergistic biocatalyst for plastic depolymerization

The enzymatic degradation of plastic offers a green, sustainable strategy and scalable circular carbon route for solving polyester waste. Among the earlies discovered plastic-degrading enzymes are PET hydrolase (PETase) and MHET hydrolase (MHETase), which act synergistically. To promote the adsorption of enzymes on PET surfaces, increase their robustness, and enable directly depolymerization, we designed hydrophobin HFBI fused-PETase and MHETase. A customized self-assembled synergistic biocatalyst (MC@CaZn-MOF) was further developed to promote the two-step depolymerization process. The tailored catalysts showed better adhesion to the PET surface and desirable durability, retaining over 70% relative activity after incubation at pH 8.0 and 60 °C for 120 h. Importantly, MC@CaZn-MOF could directly decompose untreated AGf-PET to generate 9.5 mM TPA with weight loss over 90%. The successful implementation of a bifunctional customized catalyst makes the large-scale biocatalytic degradation of PET feasible, contributing to polymer upcycling and environmental sustainability.

Effect of electroinductive conditions on biofilm production capacity of some industrially important bacteria

Biofilms are intricate microbial deposits on biotic and abiotic surfaces, with significant medical and biotechnological implications. This study explored biofilm formation by Acetobacter aceti ATCC15973, Pseudomonas aeruginosa ATCC9027, Serratia marcescens ATCC14756, Gluconobacter oxydans ATCC19357, Rhodobacter sphaeroides ATCC17023, and Bacillus subtilis ATCC6633 on wood, glass, steel, PVC, and PET surfaces using qualitative methods. Effects of electrical stimulation (6V, 4.5A), magnetic fields (1000 G), and electromagnetic flux (5 mT) on biofilm formation were assessed via Crystal Violet Binding Assay. G. oxydans ATCC19357 exhibited highest adherence on PVC and wood (2.0145 and 2.402 log cfu/ml, respectively) under electrical stimulation. A. aceti ATCC15973 showed highest adherence on steel, PET, and glass (1.944, 0.9005, and 0.876 log cfu/ml). R. sphaeroides ATCC17023 demonstrated highest adherence on PVC, steel, PET, and glass (1.0895 to 1.7495 log cfu/ml) under magnetic induction; B. subtilis ATCC6633 had highest wood adherence (1.491 log cfu/ml). G. oxydans ATCC19357 showed highest overall adhesion with electromagnetic induction. PVC supported highest biofilm growth (39 %). Biophysical factors varied in enhancing biofilm formation, suggesting potential for bacterial immobilization technologies in bioremediation and industrial fermentation

High‐efficiency modification of PET by the low addition of a self‐assembled functional nanocellulose film prepared from waste paper

AbstractPolyethylene terephthalate (PET) is a conventional packaging material. Its modification has attracted immense attention in the industry and academia. Here, office waste paper, white cardboard waste, and waste corrugated paper were first employed as raw materials for cellulose nanocrystal (CNC) extraction by acid hydrolysis. Thereafter, CNC/PET composite films with various CNC additions were prepared via a self‐assembly technique. The results revealed that the CNCs formed a self‐assembled film on the PET surface via the synergistic effect of the complex interactions among the CNCs as well as between the CNCs and PET. Moreover, the CNCs improved the barrier property of PET and decreased the oxygen and water vapor transmittances of CNC/PET by 30.7% and 21.7%, respectively. Additionally, the coating of the PET surface with 0.2 wt.% CNCs extracted from the waste paper decreased the surface wettability of PET, exhibiting application potentials in the hydrophobic modification of polymers. This study realized waste paper recycling and provided a basis for constructing self‐assembled functional films on PET surfaces. The findings and insights of this study could exhibit application potentials in the fields of waste recycling and packaging materials.Highlights A functional cellulose nanocrystal (CNC) film is prepared from waste paper. Self‐assembled CNC is coated on a PET surface to form a CNC/PET composite film. The synergistic interactions among CNCs and between CNC and PET modified PET. The low addition of CNCs realized the efficiency modification of PET. The study achieves waste paper recycling and high‐value utilization.

Characterization, Dielectric Analysis and Thermal Properties of Novel Flexible Polymer Composite Films

In this work, mixtures of polypyrrole (PPy) and iron oxide (Fe2O3) are synthesized using oxidative chemical polymerization process to create a novel flexible PET/(PPy-Fe2O3) composite films. The films were characterized by different methods as FTIR, SEM, XRD and TGA to prove the efficient manufacturing of the composite. The dielectric performance measurements were done at frequency of 20 Hz to 6 MHz for the polymer PET and the composite (PPy-Fe2O3)/PET with varying concentrations of Fe2O3. Moreover, to reveal the characteristics of the fabricated composite, the contact angle, the work of adhesion, surface energy of the composite PET/(PPy-Fe2O3) films were considerably determined. The SEM results support the deposition of PPy-Fe2O3 composite on the PET surface. The water contact angle drops from 78.32° for PET to 40.11° for PET/6%(PPy-Fe2O3), while the dispersive free energy raised from 23.9 mJ m−2 to 43.7 mJ m−2and the polar free energy rises from 8.9 mJ m−2 to 22.3 mJ m−2. The concentration of Fe2O3 increased the surface features of the samples, according to the obtained results. At frequency of 100 Hz, the dielectric constant enhanced from 18 for PET to 923 for the PET/6%(PPy-Fe2O3), and the dielectric loss improved from 24 to 9231, while the energy density improved fromm 7.9 × 10−5 J/m3 for PET to 408 × 10−5 J m−3. The TGA results show marginal modifications in thermal stability after deposition the PPy/Fe2O3 on the PET film. The obtained data showed the dielectric characteristics of the PET/(PPy-Fe2O3) were improved respect to polymer PET, to can be applied the fabricated composite in storage devices and capacitors.

Analysis of Ag-DP25/PET plasmonic nano-composites as a visible-light photocatalyst for wastewater treatment: Experimental/theoretical studies, and the DFT-MB degradation mechanism

The development of polymeric-composites Agx%DP25-PET (x = 0,1,2,3) may significantly boost the potential application of Agx%DP25 (x = 0,1,2,3) photocatalytic powders. Producing large-scale nano-composites with hybrid-surfaces, that are also flexible materials and easy to employ in a variety of environments. A set of photocatalytic nan-composites embedded with the polymeric binder poly (acrylonitrile-co-butadiene)-dicarboxy terminated (C7H9N) were performed and evaluated for wastewater treatment applications. The results reveal that the flexible polymeric composites (Agx%DP25-PET, x = 0,1,2,3) have photocatalytic activity in aqua media to degrade methylene blue (MB) under visible-light. The addition of C7H9N to immobilize photocatalytic powders on the PET surface reduces photo-generated electron-hole recombination. The materials were characterized by HR-TEM, SEM/EDX, XRD, FT-IR, UV–Vis DRS and PL. The Agx%DP25-PET (x = 0,1,2,3) photocatalytic reactions exhibited productive discoloration/degradation rates, in both aerobic (AE) and anaerobic (AN) environments. The superior photodegradation of Ag2%DP25-PET was attributed to a combination of two effects: LSPR (localized surface plasmon resonance) and Ag–TiO2/environment affinities. The findings of molecular dynamics (MD) simulation and Fukui Function (FF) based on density functional theory (DFT) provide significant insight into the photocatalytic requirements for MB discoloration/degradation. The experimental/theoretical analysis aimed to offer an in-depth understanding of medium/surface interactions on decorated TiO2 materials, as well as how these interactions affect overall degradation behavior.

Probing Enzymatic PET Degradation: Molecular Dynamics Analysis of Cutinase Adsorption and Stability.

Understanding the mechanisms influencing poly(ethylene terephthalate) (PET) biodegradation is crucial for developing innovative strategies to accelerate the breakdown of this persistent plastic. In this study, we employed all-atom molecular dynamics simulation to investigate the adsorption process of the LCC-ICCG cutinase enzyme onto the PET surface. Our results revealed that hydrophobic, π-π, and H bond interactions, specifically involving aliphatic, aromatic, and polar uncharged amino acids, were the primary driving forces for the adsorption of the cutinase enzyme onto PET. Additionally, we observed a negligible change in the enzyme's tertiary structure during the interaction with PET (RMSD = 1.35 Å), while its secondary structures remained remarkably stable. Quantitative analysis further demonstrated that there is about a 24% decrease in the number of enzyme-water hydrogen bonds upon adsorption onto the PET surface. The significance of this study lies in unraveling the molecular intricacies of the adsorption process, providing valuable insights into the initial steps of enzymatic PET degradation.

On the temperature dependence of enzymatic degradation of poly(ethylene terephthalate)

Enzymatic recycling of poly(ethylene terephthalate), PET, has attracted significant attention in recent years. Temperature is a governing factor in the enzymatic degradation of PET, influencing simultaneously the catalytic activity and thermal stability of enzymes, as well as the biodegradability of PET materials from many perspectives. Here we present a detailed examination of the complex and mutual effects of temperature on the degradation of low-crystallinity PET (LC-PET, 7.6%) and high-crystallinity PET (HC-PET, 30%) microparticles using the WCCG variant of the leaf-branch compost cutinase (LCC). The degradation velocity apparently increases exponentially with increasing temperature at temperatures below 65 °C. Arrhenius plots show a sudden reduction in activation energy at temperatures higher than 40 °C, suggesting the onset of the surface glass transition of PET particles. This is more than 20 °C lower than the bulk glass transition temperature, underscoring the interfacial catalytic nature of enzymatic PET degradation. WCCG undergoes substantial conformational changes upon thermal incubation at temperatures ranging from 50 to 70 °C and exhibits enhanced activity, owing to the increased intrinsic catalytic activity and improved adsorption on PET surface. Further increasing the temperature leads to the inactivation of enzymes alongside the rapid recrystallization of amorphous PET, impeding the enzymatic degradation. These findings offer a detailed mechanistic understanding of the temperature dependence of the enzymatic degradation of PET, and may have implications for the engineering of more powerful PET hydrolases and the selection of favorable conditions for industrially-related recycling processes.

UV-Ozone Chamber Assembled for Treatment and Contact Angle Reduction on PET Surfaces

UV-Ozone Chamber Assembled for Treatment and Contact Angle Reduction on PET Surfaces

Relationships of crystallinity and reaction rates for enzymatic degradation of poly (ethylene terephthalate), PET.

Biocatalytic degradation of plastic waste is anticipated to play an important role in future recycling systems. However, enzymatic degradation of crystalline poly (ethylene terephthalate) (PET) remains consistently poor. Herein, we employed functional assays to elucidate the molecular underpinnings of this limitation. This included utilizing complementary activity assays to monitor the degradation of PET disks with varying crystallinity (XC), as well as determining enzymatic kinetic parameters for soluble PET fragments. The results indicate that an efficient PET-hydrolase, LCCICCG, operates through an endolytic mode of action, and that its activity is limited by conformational constraints in the PET polymer. Such constraints become more pronounced at high XC values, and this limits the density of productive sites on the PET surface. Endolytic chain-scissions are the dominant reaction type in the initial stage, and this means that little or no soluble organic product are released. However, endolytic cuts gradually and locally promote chain mobility and hence the density of attack sites on the surface. This leads to an upward concave progress curve; a behavior sometimes termed lag-phase kinetics.

Determination of key factors affecting biofilm formation on the aged Poly(ethylene terephthalate) during anaerobic digestion

Biofilm formation on plastic surface is a growing concern because it can alter the plastic surface properties and exacerbate the ecological risk. Identifying key factors that affecting biofilm formation is critical for effective pollution control. In this study, the poly (ethylene terephthalate) (PET) was aged in water and air conditions with UV irradiation, then incubated in the digestate of food waste anaerobic digestion to allow biofilm formation. Surface analysis techniques, including scanning electron microscopy (SEM), atomic force microscopy (AFM), and Fourier-transform infrared spectroscopy with attenuated total reflection (FTIR-ATR), were utilized to investigated the changes in the topography, roughness, hydrophily, and functional groups change of the PET surface during the aging process. Confocal laser scanning microscopy (CLSM) was used to determine the distribution of microorganisms on the PET surface after incubation in the digestate. This study focused on understanding the interactions between the PET surface and biofilm to identify critical surface factors that affect biofilm formation. Results showed that the four months aging process decreased the contact angle of the PET surface from 96.92° to 76.08° and 68.97° in water and air conditions, respectively, corresponding to an increase of 44% and 70% in the surface energy. Additionally, aging in air conditions led to a rougher surface compared to water conditions. The arithmetic roughness average (Ra) of the PET-Water was 11.0 nm, comparable to that of the pristine PET, while the value of PET-Air was much higher (43.9 nm). The results further indicated that biofilm formation during anaerobic digestion was more sensitive to roughness than hydrophily. The PET surface aged in air conditions provided a more suitable environment for microbial reproduction, leading to the aggradation of living cells.

A biosensing array for multiplex clinical evaluation of glucose, creatinine, and uric acid

The multiplex and simultaneous determination of blood glucose, creatinine and uric acid is essential for the early screening of chronic diseases or regular disease monitoring. Here, we report for the first time a biosensing array for the multiplex and simultaneous determination of plasma glucose, creatinine and uric acid. The sensing electrodes are fabricated on a PET surface, including three working electrodes, one reference electrode, and one counter electrode. Each specific enzyme is immobilized on its corresponding working electrode. The biosensing array can exhibit high sensitivity and selectivity for the simultaneous determination of blood glucose, creatinine and uric acid in real blood samples, and the measurement results are accurate and consistent with those from the clinical biochemistry analyzer in the hospital. It is expected that this work could provide new avenues for the fundamental study of biosensing device construction, as well as practical applications of the detection of biomarkers in chronic diseases.

Chemical/photochemical functionalization of polyethylene terephthalate fabric: effects on mechanical properties and bonding to nitrile rubber

The aim of this work is to compare the effects of chemical and photochemical functionalization on the mechanical properties of PET fabric and its adhesion to nitrile rubber (NBR). The photochemical functionalization was performed by UV irradiation of PET fabric in the presence of glutaric acid peroxide at a temperature of 60 °C for different exposure times (i.e. 60, 90 and 120 min). The chemical functionalization (i.e. hydrolysis) of PET fabrics was performed by NaOH solution at a temperature of 60 °C for different times (i.e. 60, 120, 240 and 360 min). The tensile properties of the functionalized fibers were also evaluated. The functionalized PETs were evaluated for H-pull and T-peel adhesion to NBR. It was found that both treatment methods created functional groups on the PET surface. However, carboxylation of PET under GAP/UV irradiation generated much more OH groups on the PET surface (i.e. 4.5 times). The hydrolysis of PET in NaOH solution for more than 60 min caused a significant decrement in the tensile strength contrary to carboxylation under GAP/UV irradiation. It was also found that pullout and T-peel adhesions to NBR decreased in the case of hydrolysis of PET while they increased about 33 and 12% for GAP/UV irradiated PET, respectively.

Enzyme selection, optimization, and production toward biodegradation of post-consumer poly(ethylene terephthalate) at scale.

Poly(ethylene terephthalate) (PET) is one of the world's most widely used polyester plastics. Due to its chemical stability, PET is extremely difficult to hydrolyze in a natural environment. Recent discoveries in new polyester hydrolases and breakthroughs in enzyme engineering strategies have inspired enormous research on biorecycling of PET. This study summarizes our research efforts toward large-scale, efficient, and economical biodegradation of post-consumer waste PET, including PET hydrolase selection and optimization, high-yield enzyme production, and high-capacity enzymatic degradation of post-consumer waste PET. First, genes encoding PETase and MHETase from Ideonella sakaiensisand the ICCG variant of leaf-branch compost cutinase (LCCICCG ) were codon-optimized and expressed in Escherichia coliBL21(DE3) for high-yield production. To further lower the enzyme production cost, a pelB leader sequence was fused to LCCICCG so that the enzyme can be secreted into the medium to facilitate recovery. To help bind the enzyme on the hydrophobic surface of PET, a substrate-binding module in a polyhydroxyalkanoate depolymerase from Alcaligenes faecalis (PBM) was fused to the C-terminus of LCCICCG . The resulting four different LCCICCG variants (LCC, PelB-LCC, LCC-PBM, and PelB-LCC-PBM), together with PETase and MHETase, were compared for PET degradation efficiency. A fed-batch fermentation process was developed to produce the target enzymes up to 1.2g/L. Finally, the best enzyme, PelB-LCC, was selected and used for the efficient degradation of 200g/L recycled PET in a well-controlled, stirred-tank reactor. The results will help develop an economical and scalable biorecycling process toward a circular PET economy. This article is protected by copyright. All rights reserved.

Fluorescence Correlation Spectroscopy Studies of Dye Diffusion on Fresh and Aged Polyethylene Terephthalate.

Microplastics accumulate a wide variety of organic pollutants and thus may serve as efficient vectors for the transport of toxic substances. Much remains to be learned about how organic molecules interact with the surfaces of plastics and how these properties evolve as the microplastics are weathered. In this Letter, we report, for the first time, the application of confocal fluorescence correlation spectroscopy (FCS) to studies of organic molecules adsorbed from aqueous solution onto the surfaces of synthetic secondary microplastics. Both fresh and artificially aged poly(ethylene terephthalate) (PET) plastics are employed. The plastics are artificially aged in a UV-ozone chamber. Raman and infrared spectra confirm the composition of the PET microplastics. Water contact angle and surface roughness measurements reveal, respectively, an increase in wettability and a change in the nature of roughness with aging, consistent with surface oxidation. Rhodamine B (RhB) dye is used as a fluorescent probe in FCS studies and serves as an analogue for organic pollutants commonly found on microplastics. The FCS results reveal the accumulation of dye on the PET surfaces as they age. Dye motion is significantly slower on the plastics than in bulk aqueous solution and occurs by anomalous subdiffusion. The rate of diffusion becomes dramatically slower and more anomalous as the plastics are aged. Surface diffusion is likely slowed by either ionic interactions or hydrogen bonding between the dye and plastic. These results provide new insights critical to the understanding of how microplastics accumulate and transport organic pollutants as they weather in the environment.

PVP encapsulated MXene coated on PET surface (PMP)-based photocatalytic materials: A novel photo-responsive assembly for the removal of tetracycline

Tetracycline (TC) antibiotic that is effective against wide-range micro-organisms, thereby used to control bacterial infection. The partial metabolism of TC antibiotics in humans and animals leads to the contamination of TC in the environments like water bodies. Thus, requirements to treat/remove/degrade TC antibiotics from the water bodies to control environmental pollution. In this context, this study focuses on fabricating PVP-MXene-PET (PMP) based photo-responsive materials to degrade TC antibiotics from the water. Initially, MXene (Ti2CTx) was synthesized using a simple etching process from the MAX phase (Ti3AlC2). The synthesized MXene was encapsulated using PVP and cast onto the surface of PET to fabricate PMP-based photo-responsive materials. The rough surface and micron/nano-sized pores within the PMP-based photo-responsive materials might be improved the photo-degradation of TC antibiotics. The synthesized PMP-based photo-responsive materials were tested against the photo-degradation of TC antibiotics. The band gap value of the MXene and PMP-based photo-responsive materials was calculated to be ∼1.23 and 1.67 eV. Incorporating PVP within the MXene increased the band gap value, which might be beneficial for the photo-degradation of TC, as the minimum band gap value should be ∼1.23 eV or more for photocatalytic application. The highest photo-degradation of ∼83% was achieved using PMP-based photo-degradation at 0.1 mg/L of TC. Furthermore, ∼99.71% of photo-degradation of TC antibiotics was accomplished at pH ∼10. Therefore, the fabricated PMP-based photo-responsive materials might be next-generation devices/materials that efficiently degrade TC antibiotics from the water.

Designing electrostatic synergistic nanohybrid interface layer in polyester fiber for asphalt binder modification

AbstractIn this study, a novel multiscale synergistic reinforced polyester fiber (PET) was prepared by a bionic coating and electrostatic synergism. The three‐dimensional (3D) interconnected structure was developed on the surface of PET by electrostatically synergistic hybridization of negatively charged 2D lamellar graphene oxide (GO) and positively charged 1D hollow tubular aminated halloysite nanotubes (HNT). These fibers were applied to prepare fiber incorporated styrene‐butadiene‐styrene modified asphalt (SBS@MA). X‐ray photoelectron spectroscopy, atomic force microscopy, and field emission scanning electron microscopy analyses revealed that the 3D interconnected highly rough structure was constructed on the fiber surface. The surface free energy and adhesion work at the fiber and asphalt were calculated from the contact angle tests, which showed that adhesion work of the modified fibers was improved by 30% compared with the original fibers, confirming the better adhesion performance of GO‐mHNT‐PET fibers with the asphalt. The improved mechanical and viscoelastic characteristics of the modified GO‐mHNT‐PET/SBS@MA were verified by dynamic shear rheometer, and multistress creep recovery tests. At 46°C, the complex modulus of 1.5% GO‐mHNT‐PET/SBS@MA was 31.02% higher compared with that of PET/SBS@MA. This study provides a promising strategy for the preparation of PET/SBS@MA materials with excellent mechanical properties and interfacial bonding.

Energetic and Structural Characterizations of the PET–Water Interface as a Key Step in Understanding Its Depolymerization

We report molecular simulations of the interaction between poly(ethylene terephthalate) (PET) surfaces and water molecules with a short-term goal to better evaluate the different energy contributions governing the enzymatic degradation of amorphous PET. After checking that the glass transition temperature, density, entanglement mass, and mechanical properties of an amorphous PET are well reproduced by our molecular model, we extend the study to the extraction of a monomer from the bulk surface in different environments, i.e., water, vacuum, dodecane, and ethylene glycol. We complete this energetic characterization by the calculation of the work of adhesion of PET surfaces with water and dodecane molecules and by the determination of the contact angle of water droplets. These calculations are compared with experiments and should help us to better understand the enzymatic degradation of PET from both the thermodynamic and molecular viewpoints.