Pub Date : 2022-04-08DOI: 10.1146/annurev-matsci-081420-041617
Yirong Gao, Tara P. Mishra, Shou‐Hang Bo, G. Gautam, P. Canepa
The development of inexpensive batteries based on magnesium (Mg) chemistry will contribute remarkably toward developing high-energy-density storage systems that can be used worldwide. Significant challenges remain in developing practical Mg batteries, the chief of which is designing materials that can provide facile transport of Mg. In this review, we cover the experimental and theoretical methods that can be used to quantify Mg mobility in a variety of host frameworks, the specific transport quantities that each technique is designed to measure or calculate, and some practical examples of their applications. We then list the unique challenges faced by different experimental and computational techniques in probing Mg ion transport in materials. This review concludes with an outlook on the directions that the scientific community could soon pursue as we strive to construct a pragmatic Mg battery. Expected final online publication date for the Annual Review of Materials Research, Volume 52 is July 2022. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.
{"title":"Design and Characterization of Host Frameworks for Facile Magnesium Transport","authors":"Yirong Gao, Tara P. Mishra, Shou‐Hang Bo, G. Gautam, P. Canepa","doi":"10.1146/annurev-matsci-081420-041617","DOIUrl":"https://doi.org/10.1146/annurev-matsci-081420-041617","url":null,"abstract":"The development of inexpensive batteries based on magnesium (Mg) chemistry will contribute remarkably toward developing high-energy-density storage systems that can be used worldwide. Significant challenges remain in developing practical Mg batteries, the chief of which is designing materials that can provide facile transport of Mg. In this review, we cover the experimental and theoretical methods that can be used to quantify Mg mobility in a variety of host frameworks, the specific transport quantities that each technique is designed to measure or calculate, and some practical examples of their applications. We then list the unique challenges faced by different experimental and computational techniques in probing Mg ion transport in materials. This review concludes with an outlook on the directions that the scientific community could soon pursue as we strive to construct a pragmatic Mg battery. Expected final online publication date for the Annual Review of Materials Research, Volume 52 is July 2022. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.","PeriodicalId":8055,"journal":{"name":"Annual Review of Materials Research","volume":null,"pages":null},"PeriodicalIF":9.7,"publicationDate":"2022-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78481476","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-04-01DOI: 10.1146/annurev-matsci-080619-012811
Ruby A. Kharod, Justin L. Andrews, M. Dincǎ
Metal-organic frameworks (MOFs) are an expansive class of extended solids formed by coordination bonding between metal ions/clusters and organic ligands. Although MOFs are best known for their intrinsic porosity, they are now also emerging as an unusual set of porous, electrical, and ionic conductors that could address a number of applications in energy storage and generation. In this review, we focus on intrinsic ionic conductivity in MOFs and outline approaches for achieving high ionic conductivities. First, we highlight the use of noncoordinating acidic groups to integrate anions into MOF organic linkers. Next, we discuss the use of open metal sites to anchor anions and generate mobile ions. Then, we discuss the use of postsynthetic modifications to graft anions onto ligands and defect sites. Finally, we outline several unexplored approaches to improving ionic conductivity in MOFs and highlight several potential new applications. Expected final online publication date for the Annual Review of Materials Research, Volume 52 is July 2022. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.
{"title":"Teaching Metal-Organic Frameworks to Conduct: Ion and Electron Transport in Metal-Organic Frameworks","authors":"Ruby A. Kharod, Justin L. Andrews, M. Dincǎ","doi":"10.1146/annurev-matsci-080619-012811","DOIUrl":"https://doi.org/10.1146/annurev-matsci-080619-012811","url":null,"abstract":"Metal-organic frameworks (MOFs) are an expansive class of extended solids formed by coordination bonding between metal ions/clusters and organic ligands. Although MOFs are best known for their intrinsic porosity, they are now also emerging as an unusual set of porous, electrical, and ionic conductors that could address a number of applications in energy storage and generation. In this review, we focus on intrinsic ionic conductivity in MOFs and outline approaches for achieving high ionic conductivities. First, we highlight the use of noncoordinating acidic groups to integrate anions into MOF organic linkers. Next, we discuss the use of open metal sites to anchor anions and generate mobile ions. Then, we discuss the use of postsynthetic modifications to graft anions onto ligands and defect sites. Finally, we outline several unexplored approaches to improving ionic conductivity in MOFs and highlight several potential new applications. Expected final online publication date for the Annual Review of Materials Research, Volume 52 is July 2022. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.","PeriodicalId":8055,"journal":{"name":"Annual Review of Materials Research","volume":null,"pages":null},"PeriodicalIF":9.7,"publicationDate":"2022-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88097229","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-03-24DOI: 10.1146/annurev-matsci-081320-032747
Y. You, Abdulghani Ismail, Gwang-Hyeon Nam, S. Goutham, A. Keerthi, B. Radha
Angstrom-scale fluidic channels are ubiquitous in nature and play an important role in regulating cellular traffic, signaling, and responding to stimuli. Synthetic angstrom channels are now a reality with the emergence of several cutting-edge bottom-up and top-down fabrication methods. In particular, the use of atomically thin 2D materials and nanotubes as components to build fluidic conduits has pushed the limits of fabrication to the angstrom scale. Here, we provide an overview of recent developments in the fabrication methods for nano- and angstrofluidic channels while categorizing them on the basis of dimensionality (0D pores, 1D tubes, 2D slits), along with the latest advances in measurement techniques. We discuss the ion transport governed by various stimuli in these channels and the variation of ionic mobility, streaming power, and osmotic power with pore size across all the dimensionalities. Finally, we highlight unique future opportunities in the development of smart ionic devices.
{"title":"Angstrofluidics: Walking to the Limit","authors":"Y. You, Abdulghani Ismail, Gwang-Hyeon Nam, S. Goutham, A. Keerthi, B. Radha","doi":"10.1146/annurev-matsci-081320-032747","DOIUrl":"https://doi.org/10.1146/annurev-matsci-081320-032747","url":null,"abstract":"Angstrom-scale fluidic channels are ubiquitous in nature and play an important role in regulating cellular traffic, signaling, and responding to stimuli. Synthetic angstrom channels are now a reality with the emergence of several cutting-edge bottom-up and top-down fabrication methods. In particular, the use of atomically thin 2D materials and nanotubes as components to build fluidic conduits has pushed the limits of fabrication to the angstrom scale. Here, we provide an overview of recent developments in the fabrication methods for nano- and angstrofluidic channels while categorizing them on the basis of dimensionality (0D pores, 1D tubes, 2D slits), along with the latest advances in measurement techniques. We discuss the ion transport governed by various stimuli in these channels and the variation of ionic mobility, streaming power, and osmotic power with pore size across all the dimensionalities. Finally, we highlight unique future opportunities in the development of smart ionic devices.","PeriodicalId":8055,"journal":{"name":"Annual Review of Materials Research","volume":null,"pages":null},"PeriodicalIF":9.7,"publicationDate":"2022-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88217222","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-03-22DOI: 10.1146/annurev-matsci-081720-112639
Neta Varsano, Jenny Capua-Shenkar, L. Leiserowitz, L. Addadi
Cholesterol is an essential component of animal cell membranes because it influences and controls cell membrane fluidity. Cholesterol is also responsible for the most frequent lethal pathologies in developed countries because of its intimate association with atherosclerotic plaques, the rupture of which may cause heart attacks or strokes. The question is under which conditions cholesterol activity manifests itself, whether in physiology or in pathology. The answer is complex, and there is probably not one certain answer. This review article has its foundations in abundant published knowledge and evidence, but it cannot possibly be comprehensive, because the extent of cholesterol's involvement in chemistry, biology, biophysics, and medicine is so vast that we cannot embrace it all. We review cholesterol as a molecule and in its various crystalline polymorphs. We then examine cholesterol assembly pathways and, finally, cholesterol in biology and in pathology. We propose that cholesterol activity depends on its assembly states in cholesterol crystals or with other lipids in the form of more-or-less organized crystalline domains. In other words, we analyze cholesterol material properties because the assembly state of the cholesterol molecules profoundly affects the properties of the environment in which they reside. Expected final online publication date for the Annual Review of Materials Research, Volume 52 is July 2022. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.
{"title":"Crystalline Cholesterol: The Material and Its Assembly Lines","authors":"Neta Varsano, Jenny Capua-Shenkar, L. Leiserowitz, L. Addadi","doi":"10.1146/annurev-matsci-081720-112639","DOIUrl":"https://doi.org/10.1146/annurev-matsci-081720-112639","url":null,"abstract":"Cholesterol is an essential component of animal cell membranes because it influences and controls cell membrane fluidity. Cholesterol is also responsible for the most frequent lethal pathologies in developed countries because of its intimate association with atherosclerotic plaques, the rupture of which may cause heart attacks or strokes. The question is under which conditions cholesterol activity manifests itself, whether in physiology or in pathology. The answer is complex, and there is probably not one certain answer. This review article has its foundations in abundant published knowledge and evidence, but it cannot possibly be comprehensive, because the extent of cholesterol's involvement in chemistry, biology, biophysics, and medicine is so vast that we cannot embrace it all. We review cholesterol as a molecule and in its various crystalline polymorphs. We then examine cholesterol assembly pathways and, finally, cholesterol in biology and in pathology. We propose that cholesterol activity depends on its assembly states in cholesterol crystals or with other lipids in the form of more-or-less organized crystalline domains. In other words, we analyze cholesterol material properties because the assembly state of the cholesterol molecules profoundly affects the properties of the environment in which they reside. Expected final online publication date for the Annual Review of Materials Research, Volume 52 is July 2022. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.","PeriodicalId":8055,"journal":{"name":"Annual Review of Materials Research","volume":null,"pages":null},"PeriodicalIF":9.7,"publicationDate":"2022-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74785900","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-03-18DOI: 10.1146/annurev-matsci-081420-042553
N. Chilton
Molecular magnetism, though distinctly a field within chemistry, encompasses much more than synthesis and has strong links with other disciplines across the physical sciences. Research goals in this area are currently dominated by magnetic memory and quantum information processing but extend in other directions toward medical diagnostics and catalysis. This review focuses on two popular subtopics, single-molecule magnetism and molecular spin qubits, outlining their design and study and some of the latest outstanding results in the field. The above topics are complemented by an overview of pertinent electronic structure methods and, in a look towards the future, an overview of the state of the art in measurement and modeling of molecular spin–phonon coupling. Expected final online publication date for the Annual Review of Materials Research, Volume 52 is July 2022. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.
{"title":"Molecular Magnetism","authors":"N. Chilton","doi":"10.1146/annurev-matsci-081420-042553","DOIUrl":"https://doi.org/10.1146/annurev-matsci-081420-042553","url":null,"abstract":"Molecular magnetism, though distinctly a field within chemistry, encompasses much more than synthesis and has strong links with other disciplines across the physical sciences. Research goals in this area are currently dominated by magnetic memory and quantum information processing but extend in other directions toward medical diagnostics and catalysis. This review focuses on two popular subtopics, single-molecule magnetism and molecular spin qubits, outlining their design and study and some of the latest outstanding results in the field. The above topics are complemented by an overview of pertinent electronic structure methods and, in a look towards the future, an overview of the state of the art in measurement and modeling of molecular spin–phonon coupling. Expected final online publication date for the Annual Review of Materials Research, Volume 52 is July 2022. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.","PeriodicalId":8055,"journal":{"name":"Annual Review of Materials Research","volume":null,"pages":null},"PeriodicalIF":9.7,"publicationDate":"2022-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77089266","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-03-08DOI: 10.1146/annurev-matsci-081720-085634
Ilia B. Moroz, M. Leskes
Solid-state nuclear magnetic resonance (NMR) spectroscopy has increasingly been used for materials characterization as it enables selective detection of elements of interest, as well as their local structure and dynamic properties. Nevertheless, utilization of NMR is limited by its inherent low sensitivity. The development of dynamic nuclear polarization (DNP) approaches, which provide enormous sensitivity gain in NMR through the transfer of polarization from electron spins, has transformed the application of solid-state NMR in materials science. In this review, we outline the opportunities for materials characterization that DNP has opened up. We describe the main DNP mechanisms available, their implementation, and the kinds of insight they can provide across different materials classes, from surfaces and interfaces to defects in the bulk of solids. Finally, we discuss the current limitations of the approach and provide an outlook on future developments for DNP-enhanced NMR spectroscopy in materials science. Expected final online publication date for the Annual Review of Materials Research, Volume 52 is July 2022. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.
{"title":"Dynamic Nuclear Polarization Solid-State NMR Spectroscopy for Materials Research","authors":"Ilia B. Moroz, M. Leskes","doi":"10.1146/annurev-matsci-081720-085634","DOIUrl":"https://doi.org/10.1146/annurev-matsci-081720-085634","url":null,"abstract":"Solid-state nuclear magnetic resonance (NMR) spectroscopy has increasingly been used for materials characterization as it enables selective detection of elements of interest, as well as their local structure and dynamic properties. Nevertheless, utilization of NMR is limited by its inherent low sensitivity. The development of dynamic nuclear polarization (DNP) approaches, which provide enormous sensitivity gain in NMR through the transfer of polarization from electron spins, has transformed the application of solid-state NMR in materials science. In this review, we outline the opportunities for materials characterization that DNP has opened up. We describe the main DNP mechanisms available, their implementation, and the kinds of insight they can provide across different materials classes, from surfaces and interfaces to defects in the bulk of solids. Finally, we discuss the current limitations of the approach and provide an outlook on future developments for DNP-enhanced NMR spectroscopy in materials science. Expected final online publication date for the Annual Review of Materials Research, Volume 52 is July 2022. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.","PeriodicalId":8055,"journal":{"name":"Annual Review of Materials Research","volume":null,"pages":null},"PeriodicalIF":9.7,"publicationDate":"2022-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82768759","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-03-02DOI: 10.1146/annurev-matsci-081720-105705
H. Palza, Belén Barraza, Felipe Olate-Moya
Microorganisms attach on all kinds of surfaces, spreading pathogens that affect human health and alter the properties of products and of the surface itself. These issues motivated the design of a broad set of antimicrobial polymers that have great versatility to be chemically modified, processed, and mixed with other compounds. This review presents an overview of these different strategies, including antimicrobial-release systems and inherently antimicrobial polymers, alongside novel approaches such as smart materials and topographical effects. These polymers can be used in any application affected by microbes, from biomaterials and coatings to food packaging. Expected final online publication date for the Annual Review of Materials Research, Volume 52 is July 2022. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.
{"title":"An Overview for the Design of Antimicrobial Polymers: From Standard Antibiotic-Release Systems to Topographical and Smart Materials","authors":"H. Palza, Belén Barraza, Felipe Olate-Moya","doi":"10.1146/annurev-matsci-081720-105705","DOIUrl":"https://doi.org/10.1146/annurev-matsci-081720-105705","url":null,"abstract":"Microorganisms attach on all kinds of surfaces, spreading pathogens that affect human health and alter the properties of products and of the surface itself. These issues motivated the design of a broad set of antimicrobial polymers that have great versatility to be chemically modified, processed, and mixed with other compounds. This review presents an overview of these different strategies, including antimicrobial-release systems and inherently antimicrobial polymers, alongside novel approaches such as smart materials and topographical effects. These polymers can be used in any application affected by microbes, from biomaterials and coatings to food packaging. Expected final online publication date for the Annual Review of Materials Research, Volume 52 is July 2022. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.","PeriodicalId":8055,"journal":{"name":"Annual Review of Materials Research","volume":null,"pages":null},"PeriodicalIF":9.7,"publicationDate":"2022-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90757676","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-07-26DOI: 10.1146/annurev-matsci-091819-010219
R. Merkle, M. Hoedl, Giulia Raimondi, Reihaneh Zohourian, J. Maier
Oxides with mixed protonic and p-type electronic conductivity (and typically containing also mobile oxygen vacancies) are important functional materials, e.g., for oxygen electrodes in protonic ceramic electrochemical cells or for permeation membranes. Owing to the presence of three carriers, their defect chemical behavior is complex. Deviations from ideal behavior (defect interactions) have to be taken into account, which are related to the partially covalent character of the transition metal–oxygen bonds. Compared to acceptor-doped Ba(Zr,Ce)O3− z electrolytes, perovskites with redox-active transition-metal cations typically show smaller degrees of hydration. Trends in the proton uptake of (Ba,Sr,La)(Fe,Co,Y,Zn)O3−δ perovskites are analyzed and correlated to structural features (local lattice distortions) and electronic properties (the position of oxygen states on an absolute energy scale). The proton mobility in such mixed-conducting perovskites is estimated. Specific aspects of the application of protonic and electronic mixed-conducting oxides in protonic ceramic electrochemical cells are discussed, and an overview of recent materials and device developments is given.
{"title":"Oxides with Mixed Protonic and Electronic Conductivity","authors":"R. Merkle, M. Hoedl, Giulia Raimondi, Reihaneh Zohourian, J. Maier","doi":"10.1146/annurev-matsci-091819-010219","DOIUrl":"https://doi.org/10.1146/annurev-matsci-091819-010219","url":null,"abstract":"Oxides with mixed protonic and p-type electronic conductivity (and typically containing also mobile oxygen vacancies) are important functional materials, e.g., for oxygen electrodes in protonic ceramic electrochemical cells or for permeation membranes. Owing to the presence of three carriers, their defect chemical behavior is complex. Deviations from ideal behavior (defect interactions) have to be taken into account, which are related to the partially covalent character of the transition metal–oxygen bonds. Compared to acceptor-doped Ba(Zr,Ce)O3− z electrolytes, perovskites with redox-active transition-metal cations typically show smaller degrees of hydration. Trends in the proton uptake of (Ba,Sr,La)(Fe,Co,Y,Zn)O3−δ perovskites are analyzed and correlated to structural features (local lattice distortions) and electronic properties (the position of oxygen states on an absolute energy scale). The proton mobility in such mixed-conducting perovskites is estimated. Specific aspects of the application of protonic and electronic mixed-conducting oxides in protonic ceramic electrochemical cells are discussed, and an overview of recent materials and device developments is given.","PeriodicalId":8055,"journal":{"name":"Annual Review of Materials Research","volume":null,"pages":null},"PeriodicalIF":9.7,"publicationDate":"2021-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87256279","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-07-26DOI: 10.1146/annurev-matsci-080619-010139
K. Kreuer, A. Münchinger
This review discusses selective and fast transport of ionic species (ions and their associates) through systems as diverse as ion-conducting transmembrane proteins and ion exchange membranes (IEMs) in aqueous environments, with special emphasis on the role of electrostatics, specific chemical interactions, and morphology (steric effects). Contrary to the current doctrine, we suggest that properly balanced ion-coordinating interactions are more important than steric effects for selective ion transport in biological systems. Steric effects are more relevant to the selectivity of ionic transport through IEMs. As a general rule, decreased hydration leads to higher selectivity but also to lower transport rate. Near-perfect selectivity is achieved by ion-conducting channels in which unhydrated ions transfer through extremely short hydrophobic passages separating aqueous environments. In IEMs, ionic species practically keep their hydration shell and their transport is sterically constrained by the width of aqueous pathways. We discuss the trade-off between selectivity and transport rates and make suggestions for choosing, optimizing, or developing membranes for technological applications such as vanadium-redox-flow batteries.
{"title":"Fast and Selective Ionic Transport: From Ion-Conducting Channels to Ion Exchange Membranes for Flow Batteries","authors":"K. Kreuer, A. Münchinger","doi":"10.1146/annurev-matsci-080619-010139","DOIUrl":"https://doi.org/10.1146/annurev-matsci-080619-010139","url":null,"abstract":"This review discusses selective and fast transport of ionic species (ions and their associates) through systems as diverse as ion-conducting transmembrane proteins and ion exchange membranes (IEMs) in aqueous environments, with special emphasis on the role of electrostatics, specific chemical interactions, and morphology (steric effects). Contrary to the current doctrine, we suggest that properly balanced ion-coordinating interactions are more important than steric effects for selective ion transport in biological systems. Steric effects are more relevant to the selectivity of ionic transport through IEMs. As a general rule, decreased hydration leads to higher selectivity but also to lower transport rate. Near-perfect selectivity is achieved by ion-conducting channels in which unhydrated ions transfer through extremely short hydrophobic passages separating aqueous environments. In IEMs, ionic species practically keep their hydration shell and their transport is sterically constrained by the width of aqueous pathways. We discuss the trade-off between selectivity and transport rates and make suggestions for choosing, optimizing, or developing membranes for technological applications such as vanadium-redox-flow batteries.","PeriodicalId":8055,"journal":{"name":"Annual Review of Materials Research","volume":null,"pages":null},"PeriodicalIF":9.7,"publicationDate":"2021-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88356963","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-07-26DOI: 10.1146/annurev-matsci-100520-015716
B. Kozinsky, David J. Singh
The performance of thermoelectric materials is determined by their electrical and thermal transport properties that are very sensitive to small modifications of composition and microstructure. Discovery and design of next-generation materials are starting to be accelerated by computational guidance. We review progress and challenges in the development of accurate and efficient first-principles methods for computing transport coefficients and illustrate approaches for both rapid materials screening and focused optimization. Particularly important and challenging are computations of electron and phonon scattering rates that enter the Boltzmann transport equations, and this is where there are many opportunities for improving computational methods. We highlight the first successful examples of computation-driven discoveries of high-performance materials and discuss avenues for tightening the interaction between theoretical and experimental materials discovery and optimization.
{"title":"Thermoelectrics by Computational Design: Progress and Opportunities","authors":"B. Kozinsky, David J. Singh","doi":"10.1146/annurev-matsci-100520-015716","DOIUrl":"https://doi.org/10.1146/annurev-matsci-100520-015716","url":null,"abstract":"The performance of thermoelectric materials is determined by their electrical and thermal transport properties that are very sensitive to small modifications of composition and microstructure. Discovery and design of next-generation materials are starting to be accelerated by computational guidance. We review progress and challenges in the development of accurate and efficient first-principles methods for computing transport coefficients and illustrate approaches for both rapid materials screening and focused optimization. Particularly important and challenging are computations of electron and phonon scattering rates that enter the Boltzmann transport equations, and this is where there are many opportunities for improving computational methods. We highlight the first successful examples of computation-driven discoveries of high-performance materials and discuss avenues for tightening the interaction between theoretical and experimental materials discovery and optimization.","PeriodicalId":8055,"journal":{"name":"Annual Review of Materials Research","volume":null,"pages":null},"PeriodicalIF":9.7,"publicationDate":"2021-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72867400","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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