ACS Engineering Au最新文献

{"title":"Effect of Cellulose and Polypropylene on Hydrolysis of Polyethylene Terephthalate for Chemical Recycling","authors":"Seshasayee Mahadevan Subramanya,&nbsp;Yanyu Mu and Phillip E. Savage*,&nbsp;","doi":"10.1021/acsengineeringau.2c00024","DOIUrl":"10.1021/acsengineeringau.2c00024","url":null,"abstract":"<p >We examined the hydrolysis of polyethylene terephthalate (PET) with added polypropylene or cellulose and measured the yield of the terephthalic acid (TPA) monomer recovered. The TPA yield from hydrolysis at 250 °C for 30 min nearly doubled from 40 to 75% with the addition of polypropylene (PP). It increased to 55% with the addition of cellulose. There were no statistically significant increases in TPA yield from hydrolysis with the added plastic or biomass at 300 or 350 °C. The solid material recovered from the hydrolytic depolymerization, after first recovering water- and dichloromethane-soluble compounds, was largely TPA, and the amounts of the other reaction products present with it were largely the same irrespective of the presence or absence of PP or cellulose in the reactor. The TPA yield was affected strongly by the reaction time, reaction temperature, and PET type (fiber-reinforced pellet vs chips from a water bottle). The addition of PP or cellulose to the reactor reduces the influence of reaction time on TPA yield from PET hydrolysis.</p>","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"2 6","pages":"507–514"},"PeriodicalIF":0.0,"publicationDate":"2022-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsengineeringau.2c00024","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41442653","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Multiobjective Optimization and Implementation of a Biorefinery Production Scheme for Sustainable Extraction of Pectin from Quince Biowaste","authors":"Mathias Riveros-Gomez,&nbsp;Daniela Zalazar-García,&nbsp;Iside Mut,&nbsp;Rodrigo Torres-Sciancalepore,&nbsp;María Paula Fabani,&nbsp;Rosa Rodriguez and Germán Mazza*,&nbsp;","doi":"10.1021/acsengineeringau.2c00018","DOIUrl":"10.1021/acsengineeringau.2c00018","url":null,"abstract":"<p >The objective of this study was to optimize the pectin extraction from industrial quince biowaste using citric acid as a hydrolytic agent and assisting the process with ultrasound technology. For this, the process was modeled using the Box–Behnken design (BBD) to find the factors’ optimum values and their interactions. The quince pectin extraction was carried out by adding to the biowaste a citric acid solution at different pH values (2.0, 2.5, and 3.0) in mass volume ratios of 1/25, 1/20, and 1/15 g/mL and immersing it in an ultrasound bath for 30, 45, and 60 min at controlled temperatures of 70, 80, and 90 °C. Pectin yield, process cost, and CO₂ emission were calculated under different conditions according to the BBD model, and a polynomial function was adjusted for each dependent variable. A multiobjective optimization technique known as “Genetic algorithms” was used to find the proper extraction conditions that would maximize the pectin yield and minimize the process cost. The optimal extraction conditions obtained were as follows: pH = 2.12, mvr = 0.04 g/mL, time = 48.98 min, and temperature = 85.20 °C, with response variables of pectin yield = 12.78%, cost = 1.501 USD/kg of pectin, and calculated CO₂ emission = 0.565 kg of CO₂/kg of pectin.</p>","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"2 6","pages":"496–506"},"PeriodicalIF":0.0,"publicationDate":"2022-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsengineeringau.2c00018","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48097293","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"K+-Modified Redox Properties of the CuOx/CeO2 Catalyst for Highly Efficient CO Oxidation","authors":"Bao-Ju Wang,&nbsp;Jing-Peng Zhang,&nbsp;Yu Han,&nbsp;Yi-Kai Gao,&nbsp;Guo-Lei Xiang,&nbsp;Guang-Wen Chu and Yong Luo*,&nbsp;","doi":"10.1021/acsengineeringau.2c00017","DOIUrl":"10.1021/acsengineeringau.2c00017","url":null,"abstract":"<p >CuO_<i>x</i>/CeO₂ is emerging as an effective catalyst for CO oxidation due to its unique redox properties; however, its activity and stability still need to be enhanced compared with supported platinum group metals. Here, an approach is demonstrated to increase the CO oxidation performance and resistance to hydrocarbon inhibition through the K⁺ modification of the CuO_<i>x</i>/CeO₂ catalyst. The K⁺ can improve the electron transfer at the metal–oxide interface, shifting the redox equilibrium (Cu²⁺ + Ce³⁺ ↔ Cu⁺ + Ce⁴⁺) to be right to accelerate the formation of highly active Cu⁺ species. The reaction activity of the K⁺-modified CuO_<i>x</i>/CeO₂ catalyst was in the same order of magnitude as the noble metal of Pt and Pd catalysts. In addition, the K⁺-modified catalyst showed significantly improved resistance to hydrocarbon inhibition. This work demonstrates a facile way to tune the redox properties of binary transition metal oxides.</p>","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"2 6","pages":"486–495"},"PeriodicalIF":0.0,"publicationDate":"2022-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsengineeringau.2c00017","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48913361","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Techno-economic Analysis of Biogas Conversion to Liquid Hydrocarbon Fuels through Production of Lean-Hydrogen Syngas","authors":"Tomy Hos,&nbsp; and ,&nbsp;Moti Herskowitz*,&nbsp;","doi":"10.1021/acsengineeringau.2c00019","DOIUrl":"https://doi.org/10.1021/acsengineeringau.2c00019","url":null,"abstract":"<p >Large-scale biogas plants are a viable source of CH₄ and CO₂ to be converted efficiently into high-value products. Specifically, production of liquid hydrocarbons can enhance the availability of green fuels while achieving significant CO₂ reductions on site. In this study, the production of liquid hydrocarbons is simulated by dry reforming of biogas into lean-hydrogen syngas, further converted in CO hydrogenation and oligomerization reactors. The process was modeled by using CHEMCAD based on published experimental results with the projected feed composition. A high molar feed ratio of CO₂/CH₄ (&gt;1.7) was set for the reformer to minimize steam requirement while avoiding carbon formation and reaching an optimal H₂ to CO molar ratio (0.7). Two options were techno-economically evaluated based on a biogas plant with a capacity of 5000 N m³/h that produces between 13.8 and 15.7 million liters per year of blending stock for transportation fuels. The economics of the process depends mainly on the cost and availability of the biogas. The minimum selling price of the liquid fuels is $1.47/L and $1.37/L for options 1 (once-through conversion of syngas to liquid fuels) and 2 (recycle of tail gas from oligomerization reactor), respectively, and can be significantly reduced in case the biogas throughput is increased to &gt;20 000 N m³/h. Recycling of the tail gas (option 2) yielded higher productivity, resulting in higher carbon yield (77.9% on the basis of methane) and energy efficiency (67.1%). The economic viability of the process can be improved by implementing CO₂ tax or other incentives to reduce capital investment. It provides a potential route for efficient conversion of biogas into liquid hydrocarbons to meet the increased demand for renewable fuels as blending stock in the transportation sector while improving the sustainability of the plant.</p>","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"2 5","pages":"450–460"},"PeriodicalIF":0.0,"publicationDate":"2022-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsengineeringau.2c00019","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71630125","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Air Pollutants Removal Using Biofiltration Technique: A Challenge at the Frontiers of Sustainable Environment","authors":"Karamveer Sheoran,&nbsp;Samarjeet Singh Siwal*,&nbsp;Deepanshi Kapoor,&nbsp;Nirankar Singh,&nbsp;Adesh K. Saini,&nbsp;Walaa Fahad Alsanie and Vijay Kumar Thakur*,&nbsp;","doi":"10.1021/acsengineeringau.2c00020","DOIUrl":"10.1021/acsengineeringau.2c00020","url":null,"abstract":"<p >Air pollution is a central problem faced by industries during the production process. The control of this pollution is essential for the environment and living organisms as it creates harmful effects. Biofiltration is a current pollution management strategy that concerns removing odor, volatile organic compounds (VOCs), and other pollutants from the air. Recently, this approach has earned vogue globally due to its low-cost and straightforward technique, effortless function, high reduction efficacy, less energy necessity, and residual consequences not needing additional remedy. There is a critical requirement to consider sustainable machinery to decrease the pollutants arising within air and water sources. For managing these different kinds of pollutant reductions, biofiltration techniques have been utilized. The contaminants are adsorbed upon the medium exterior and are metabolized to benign outcomes through immobilized microbes. Biofiltration-based designs have appeared advantageous in terminating dangerous pollutants from wastewater or contaminated air in recent years. Biofiltration uses the possibilities of microbial approaches (bacteria and fungi) to lessen the broad range of compounds and VOCs. In this review, we have discussed a general introduction based on biofiltration and the classification of air pollutants based on different sources. The history of biofiltration and other mechanisms used in biofiltration techniques have been discussed. Further, the crucial factors of biofilters that affect the performance of biofiltration techniques have been discussed in detail. Finally, we concluded the topic with current challenges and future prospects.</p>","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"2 5","pages":"378–396"},"PeriodicalIF":0.0,"publicationDate":"2022-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9585892/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"40680084","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Bifunctional Pt–Re Catalysts in Hydrodeoxygenation of Isoeugenol as a Model Compound for Renewable Jet Fuel Production","authors":"Mark Martinez-Klimov,&nbsp;Päivi Mäki-Arvela,&nbsp;Ayşegül Çiftçi,&nbsp;Narendra Kumar,&nbsp;Kari Eränen,&nbsp;Markus Peurla,&nbsp;Emiel J. M. Hensen and Dmitry Yu. Murzin*,&nbsp;","doi":"10.1021/acsengineeringau.2c00015","DOIUrl":"10.1021/acsengineeringau.2c00015","url":null,"abstract":"<p >Bimetallic platinum–rhenium catalysts supported on activated carbon were tested for the hydrodeoxygenation (HDO) of isoeugenol at 250 °C and 30 bar of H₂ in a batch reactor. The catalysts were characterized by inductively coupled plasma atomic emission spectrometry (ICP-IES), N₂ physisorption, electron microscopy (high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM), transmission electron microscopy (TEM)), temperature-programmed reduction, X-ray absorption spectroscopy (X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS)), and temperature-programmed desorption of ammonia. Bimetallic catalysts containing Pt and Re were much more active than monometallic Pt/C and Re/C. Complete isoeugenol conversion, high propylcyclohexane yield (99%), and a high liquid-phase mass balance (77%) were obtained for the catalyst with the highest Re loading, Pt–Re(1:5)/C. Such high activity is attributed to a synergistic effect between the reduced Pt and the Re-oxide species, as both metal active sites and oxygen vacancies are required for HDO. The apparent activation energy for the HDO of isoeugenol with Pt–Re(1:5)/C was 44 kJ/mol.</p>","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"2 5","pages":"436–449"},"PeriodicalIF":0.0,"publicationDate":"2022-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsengineeringau.2c00015","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44882671","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Characterization of Ashes from Co-Firing Biochar with Coal under Pulverized-Fuel Conditions","authors":"Xixia Chen,&nbsp;Xiangpeng Gao and Hongwei Wu*,&nbsp;","doi":"10.1021/acsengineeringau.2c00012","DOIUrl":"10.1021/acsengineeringau.2c00012","url":null,"abstract":"<p >This contribution presents results on the systematic characterization of the ashes from the co-combustion of biochar or its corresponding raw biomass and coal under pulverized-fuel conditions. A mallee bark (75–90 μm) was subjected to fast pyrolysis at 500 °C to prepare a biochar. The bark and the biochar were then co-fired with a Collie coal of identical size fraction in a laboratory-scale drop-tube furnace at 1400 °C in air, with biomass/biochar shares of 5, 20, and 40% expressed based on lower heating values. The produced ashes were collected using a cyclone and systematically characterized. The results demonstrate that the morphology of the ashes from the bark and the biochar is of irregular shape, whereas the coal ash particles are round. The ash particles follow a unimodal distribution, with an area-equivalent mode diameter of ∼5–12 μm, except for the ash from the bark combustion that also shows two larger peaks at ∼65 and ∼95 μm. The compositions of the ashes from the bark and the biochar are similar, both rich in Ca and Mg, whereas the coal ash contains dominantly Si, Al, Fe, and Ca. Under identical co-firing ratios, replacing the bark with the biochar results in higher contents of Mg and Ca in the ashes because of the enrichment of these elements in the biochar. The major minerals identified in the coal ash include mullite, quartz, and hematite, and those in the bark ash and the biochar ash are portlandite, magnesite, calcite, and lime. Up to ∼56% of Na, ∼41% of K, ∼56% of Mg, and ∼69% of Ca in the ashes can be recycled via water leaching, with negligible environmental concerns. These data are important in developing suitable strategies for the utilization and management of ashes derived from the co-combustion of biochar (or biomass) and coal.</p>","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"2 5","pages":"397–405"},"PeriodicalIF":0.0,"publicationDate":"2022-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsengineeringau.2c00012","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43866561","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Novel Annular Jet Vortex Reactor for High-Temperature Thermochemical Conversion of Hydrocarbons to Acetylene","authors":"Sreekanth Pannala*,&nbsp;Vladimir Shtern,&nbsp;Lei Chen and David West,&nbsp;","doi":"10.1021/acsengineeringau.2c00009","DOIUrl":"10.1021/acsengineeringau.2c00009","url":null,"abstract":"<p >This paper describes a novel reactor for acetylene synthesis by high-temperature thermochemical conversion of paraffin hydrocarbons. The reactor utilizes a conical annular swirling jet, which becomes extremely thin as swirl intensifies. The small thickness provides fast mass, momentum, and heat transfer to facilitate the rapid heating and conversion of the reactants. We employ a unique wall shape for the converging–diverging combustion zone, which maintains relatively low reactor wall temperature and avoids the need for external cooling. The wall shape and angle were derived from an approximate analytical solution of the Navier–Stokes and energy equations, which leads to the maximal jet flow rate and avoids wall separation under extreme high swirling flow conditions. The analytical solution predicts a high-speed swirling flow, which includes a thin annular conical diverging jet where mass, momentum, and heat fluxes concentrate, and chemical reactions can occur rapidly. Across the jet, the temperature sharply drops from its large near-axis value to its small near-wall value. We illustrate and study these features with the help of numerical simulations of the Navier–Stokes, energy, and species equations and proof-of-concept experiments. The experiments confirm the thin annular conical shape of the flame, which is blue, transparent, and well anchored near the throat. The present device produces a flow pattern, which minimizes the reactor wall temperature, while producing light olefins with high selectivity and conversion.</p>","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"2 5","pages":"406–420"},"PeriodicalIF":0.0,"publicationDate":"2022-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsengineeringau.2c00009","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44023197","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Engineering the Wettability Alteration of Sandstone Using Surfactant-Assisted Functional Silica Nanofluids in Low-Salinity Seawater for Enhanced Oil Recovery","authors":"Ganesh Kumar,&nbsp;Uma Sankar Behera,&nbsp;Ethayaraja Mani and Jitendra S. Sangwai*,&nbsp;","doi":"10.1021/acsengineeringau.2c00007","DOIUrl":"10.1021/acsengineeringau.2c00007","url":null,"abstract":"<p >The application of nanoparticles for enhanced oil recovery (EOR) has been shown to be advantageous over conventional methods. Wettability alteration of reservoir rock from oil-wet to water-wet is one of the main factors in improving oil recovery from matured reservoirs. The sandstone reservoirs are generally negatively charged, and hence, a proper selection of the surface charge of nanoparticles is important. In this work, a novel nanofluid is prepared using the synergistic effect of an oppositely charged Ludox CL silica nanoparticle (positive) and an anionic Aerosol-OT (AOT) surfactant in low-salinity seawater (LSW). The positively charged Ludox CL silica nanoparticle can readily adsorb on the Berea sandstone core due to electrostatic attraction, altering the wettability. The interfacial tension (IFT) and three-phase contact angle are measured to study the effect of the nanofluid on the IFT of the crude oil–nanofluid system and the wettability of the sandstone core. At a low AOT surfactant concentration, the nanoparticles are hydrophobic because of the monolayer adsorption of AOT with a higher tendency to sit at the oil–water interface, causing a reduction in the IFT. Moreover, scanning electron microscopy and energy-dispersive X-ray analyses were used to show the adsorption of nanoparticles on the Berea core surface and the desorption of crude oil from the core. The efficiency of different imbibition fluids was evaluated via a spontaneous imbibition technique using Amott cells. Experimental results showed that the oil recovery due to spontaneous imbibition of the nanofluid conducted on the Berea core yielded the highest oil recovery rate as compared to deionized water, LSW, pure silica nanoparticles, and a pure surfactant (AOT), respectively. The nanofluid showed excellent stability, significant wettability alteration, greater reduction of IFT, and great potential as an imbibition agent for EOR applications.</p>","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"2 5","pages":"421–435"},"PeriodicalIF":0.0,"publicationDate":"2022-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsengineeringau.2c00007","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42923901","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Modeling Polyzwitterion-Based Drug Delivery Platforms: A Perspective of the Current State-of-the-Art and Beyond","authors":"Sousa Javan Nikkhah*,&nbsp; and ,&nbsp;Matthias Vandichel,&nbsp;","doi":"10.1021/acsengineeringau.2c00008","DOIUrl":"10.1021/acsengineeringau.2c00008","url":null,"abstract":"<p >Drug delivery platforms are anticipated to have biocompatible and bioinert surfaces. PEGylation of drug carriers is the most approved method since it improves water solubility and colloid stability and decreases the drug vehicles’ interactions with blood components. Although this approach extends their biocompatibility, biorecognition mechanisms prevent them from biodistribution and thus efficient drug transfer. Recent studies have shown (poly)zwitterions to be alternatives for PEG with superior biocompatibility. (Poly)zwitterions are super hydrophilic, mainly stimuli-responsive, easy to functionalize and they display an extremely low protein adsorption and long biodistribution time. These unique characteristics make them already promising candidates as drug delivery carriers. Furthermore, since they have highly dense charged groups with opposite signs, (poly)zwitterions are intensely hydrated under physiological conditions. This exceptional hydration potential makes them ideal for the design of therapeutic vehicles with antifouling capability, <i>i.e</i>., preventing undesired sorption of biologics from the human body in the drug delivery vehicle. Therefore, (poly)zwitterionic materials have been broadly applied in stimuli-responsive “intelligent” drug delivery systems as well as tumor-targeting carriers because of their excellent biocompatibility, low cytotoxicity, insignificant immunogenicity, high stability, and long circulation time. To tailor (poly)zwitterionic drug vehicles, an interpretation of the structural and stimuli-responsive behavior of this type of polymer is essential. To this end, a direct study of molecular-level interactions, orientations, configurations, and physicochemical properties of (poly)zwitterions is required, which can be achieved via molecular modeling, which has become an influential tool for discovering new materials and understanding diverse material phenomena. As the essential bridge between science and engineering, molecular simulations enable the fundamental understanding of the encapsulation and release behavior of intelligent drug-loaded (poly)zwitterion nanoparticles and can help us to systematically design their next generations. When combined with experiments, modeling can make quantitative predictions. This perspective article aims to illustrate key recent developments in (poly)zwitterion-based drug delivery systems. We summarize how to use predictive multiscale molecular modeling techniques to successfully boost the development of intelligent multifunctional (poly)zwitterions-based systems.</p>","PeriodicalId":29804,"journal":{"name":"ACS Engineering Au","volume":"2 4","pages":"274–294"},"PeriodicalIF":0.0,"publicationDate":"2022-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9389590/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"40631239","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}