Transport pathways for mobile ions in disordered solids from the analysis of energy-scaled bond-valence mismatch landscapes
Literature Information
Stefan Adams, R. Prasada Rao
Structure–property relationships provide valuable guidelines for a systematic development of functional materials. Here an augmented bond-valence approach is worked out that is linked directly to the energy scale. This energy-scaled bond-valence approach is then used to identify ion-conduction pathways and to establish structure–property relationships in complex disordered solids using lithium silicate glasses as model systems. Representative local structure models of glassy solid electrolytes as a basis for the pathway analysis are derived from molecular dynamics simulations. Predictions of the bond-valence model from a static structure model are compared to a complete trajectory analysis, showing a high degree of agreement. The method yields consistent results when changing the simulation force field and is applicable to a wide range of glasses.
Related Literature
Exciton dissociation in an NIR-active triohybrid nanocrystal leading to efficient generation of reactive oxygen species
Jayita Patwari, Harmit Joshi, Harahari Mandal, Lopamudra Roy, Chinmoy Bhattacharya, Samir Kumar Pal
DOI: 10.1039/C9CP01923E
Direct evidence for the influence of lithium ion vacancies on polaron transport in nanoscale LiFePO4
Azeem Banday, Mahboob Ali, Raghvendra Pandey, Sevi Murugavel
DOI: 10.1039/C9CP00408D
Effect of bovine serum albumin on tartrate-modified manganese ferrite nano hollow spheres: spectroscopic and toxicity study
Indranil Chakraborty, Urmila Saha, Dipika Mandal, Suprabhat Mukherjee, Nikhilesh Joardar, Santi P. Sinha Babu, Gopinatha Suresh Kumar, Kalyan Mandal
DOI: 10.1039/C9CP01877H
Hydrogen quenches the size effects in carbon clusters
José I. Martínez, Julio A. Alonso
DOI: 10.1039/C9CP01114E
Novel dehydropeptide-based magnetogels containing manganese ferrite nanoparticles as antitumor drug nanocarriers
Sérgio R. S. Veloso, Carlos A. B. Magalhães, Ana Rita O. Rodrigues, H. Vilaça, Maria-João R. P. Queiroz, J. A. Martins, Paulo J. G. Coutinho, Paula M. T. Ferreira, Elisabete M. S. Castanheira
DOI: 10.1039/C9CP00352E
Synergetic light trapping effects in organic solar cells with a patterned semi-transparent electrode
DOI: 10.1039/C9CP00581A
Deviations from Beer's law on the microscale – nonadditivity of absorption cross sections
Sonja Höfer
DOI: 10.1039/C9CP01987A
Triplet state promoted reaction of SO2 with H2O by competition between proton coupled electron transfer (pcet) and hydrogen atom transfer (hat) processes
Josep M. Anglada, Marilia T. C. Martins-Costa, Joseph S. Francisco, Manuel F. Ruiz-López
DOI: 10.1039/C9CP01105F
Understanding the size effects on the electronic structure of ThO2 nanoparticles
Tatiana V. Plakhova, Anna Yu. Romanchuk, Stephan Weiss, Anna Efimenko, Christoph J. Sahle, Sergei M. Butorin, Stepan N. Kalmykov
DOI: 10.1039/C9CP01283D
Multiple glass transitions in vapor-deposited orientational glasses of the most fragile plastic crystal Freon 113
A. Vila-Costa, J. Ràfols-Ribé, M. Gonzalez-Silveira, A. Lopeandía, J. Ll. Tamarit, J. Rodríguez-Viejo
DOI: 10.1039/C9CP00976K
You might also like
What precautions should be taken when handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3)?
When handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3), it is ...
What industries use 4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride (CAS: 224789-26-8)?
4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl...
How should Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) be stored?
Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) should be stored in a c...
What are the main uses of (R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid (CAS: 909725-61-7)?
(R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid is primarily used i...
What regulatory guidelines apply to 2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-3)?
2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-...
Are there alternatives to (E)-4-(tert-Butoxy)-4-oxobut-2-enoic acid (CAS: 135355-96-3) in synthesis?
There are alternative reagents that can be used in synthesis instead of (E)-4-(t...
What are the physical and chemical properties of [2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8)?
[2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8) is a crystallin...
What is the market or research trend for Methyl (2S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]{[(4-methylphenyl)sulfonyl]oxy}acetate (CAS: 166249-17-8)?
The market and research trends for Methyl (2S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4...
What is the market or research trend for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0)?
The market for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0) is driven by its use...
What are the main uses of 4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3)?
4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3) is primarily used in re...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.













![(1R)-3-Bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one structure (1R)-3-Bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one structure](https://static.chemtradehub.com/structs/102/10293-06-8-dd8a.webp)
