10000 results
Mycelium Mosaics: Mapping Stakeholder Communities for Accessible Biodesign
- Product
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Issue 5 (JRLSA - NLM - 2017 Bespoke)
- JRLSA - NLM - 2017 Bespoke/ Volume 10
- /5/1989
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NSP_GOBI_ORDER_EIM_CUPUS00010277
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NSP_2024_CCO:_FRONTLIST_UNIVERSITY_OF_ARIZONA_-_LIBRARY
- Product
- {"productType":"NSP_ORDER_COLLECTION","identifier":"NSP_163123","origin":"CAMBRIDGE","status":"LIVE","title":"NSP_2024_CCO:_FRONTLIST_UNIVERSITY_OF_ARIZONA_-_LIBRARY","editable":false,"excludeFromSearchListings":false,"printOnly":false,"hasPrintProduct":false,"withdrawnEdition":false,"adminMetadata":{"compositeProduct":{"name":"NSP_2024_CCO:_FRONTLIST_UNIVERSITY_OF_ARIZONA_-_LIBRARY","createdBy":"mantleselfservice@cambridge.org","modifiedBy":"mantleselfservice@cambridge.org"},"eCommerceCollection":false,"createdAt":"2024-05-16T19:54:14.458Z"},"platformMetadata":{"accessCodeAuthor":"23C1467AA6EBB1426EF4BF65E5AE5960","accessCodeOther":"A2DE8C02241E79D0EF5C55F8ABAECB27","createdAt":"2024-05-16T19:54:14.458Z"},"createdAt":"2024-05-16T19:54:14.458Z","_class":"org.cambridge.aop.product.persistence.entity.Product","productId":"78628AACF804BF4DE79C46727AA8EB89","associatedProducts":[],"canonical":{"facadeEntitlementIds":["78628AACF804BF4DE79C46727AA8EB89"],"associatedProductIds":[],"accessCodeOther":"A2DE8C02241E79D0EF5C55F8ABAECB27","accessCodeAuthor":"23C1467AA6EBB1426EF4BF65E5AE5960"},"esUpdatedAt":"2024-05-16T19:54:14.749Z","bHasEntitlement":false,"uniqueEntitlementIdentities":[],"entitlementProducts":{},"score":1,"innerHits":{},"fullUrl":"/product/78628AACF804BF4DE79C46727AA8EB89","entitlementLabel":false}
Rational Design and Investigation of Nonlinear Optical Response Properties of Pyrrolopyrrole Aza-BODIPY-Based Novel Push-Pull Chromophores
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- {"productType":"ENGAGE_ITEM","identifier":"10.26434/CHEMRXIV-2024-F2G84","origin":"CHEMRXIV","status":"PUBLISHED","title":"Rational Design and Investigation of Nonlinear Optical Response Properties of Pyrrolopyrrole Aza-BODIPY-Based Novel Push-Pull Chromophores","editable":false,"excludeFromSearchListings":false,"primaryPlatform":"Engage","printOnly":false,"hasPrintProduct":false,"withdrawnEdition":false,"platformMetadata":{"accessCodeAuthor":"5BA907A253F446B20D46AED5F8719850","accessCodeOther":"92569265D37535218D56A539D5CA1957","createdAt":"2024-02-19T13:02:25.944Z"},"engageMetadata":{"engageId":"65cf36f59138d2316140f19e","doi":"10.26434/chemrxiv-2024-f2g84","vorDoi":"10.1039/D4RA02861A","abstract":"Intramolecular charge transfer (ICT)-based chromophores are highly sought for designing near-Infrared (NIR) absorbing and emitting dyes, as well as designing chromophores for nonlinear optical (NLO) applications. The properties of these so-called ‘push-pull’ molecules could be tuned easily through modification of the electronic donor (D) and acceptor (A) groups as well as by the π-conjugating linker. This study presents rational design and quantum chemical investigation of the correlation between the structural attributes, electro-optical properties, and NLO characteristics of molecules with a D–π–A framework for applications in photonics. The one- and two-photon absorption (2PA), average linear polarizability (αav) as well as the first hyperpolarizability (β) of novel chromophores consisting of a Dimeric aza-Boron Dipyrromethene (aza-BODIPY) analogue known as pyrrolopyrrole aza-BODIPY (PPAB) as acceptor and Triphenylamine (TPA) or Diphenylamine (DPA) as electronic donor with thienyl or phenylene groups as linkers are studied. Additionally, the Hyper-Rayleigh Scattering (βHRS) which enables to directly estimate the second-order NLO properties is also calculated for these compounds with 1064 nm excitation in Acetonitrile solvent. Significant increase in the β with increasing solvent polarity indicates the role of ICT in shaping NLO response of these molecules. The two-photon absorption cross-section of studied molecules could also be enhanced through modulation of donor and linker combinations. Our findings show that the D–π–A molecules designed in the present work exhibit significantly larger hyperpolarizabilities values, compared to the standard p-Nitroaniline, making them suitable candidates for future NLO applications.","contentType":"Working Paper","categories":[{"_id":"605c72ef153207001f6470ce"},{"_id":"605c72ef153207001f6470cf"},{"_id":"60adf37803f321001cb10530"},{"_id":"60adf37803f321001cb10531"}],"keywords":["Intramolecular Charge Transfer","Nonlinear Optical Response","Two-photon absorption","Hyperpolarizability","BODIPY"],"author":[{"orcid":"0000-0002-1599-404X","title":"Dr","firstName":"Ramprasad","lastName":"Misra","institutions":[{"name":"Humboldt-Universität zu Berlin","country":"Germany"}]},{"title":"Miss","firstName":"Naga Pranava Sree ","lastName":"Kothoori","institutions":[{"name":"GITAM University","country":"India"}]},{"orcid":"0000-0001-8542-2904","title":"Mr","firstName":"Pandiyan","lastName":"Sivasakthi","institutions":[{"name":"GITAM University","country":"India"}]},{"title":"Dr","firstName":"Mallesham","lastName":"Baithy","institutions":[{"name":"GITAM University","country":"India"}]},{"title":"Dr","firstName":"Pralok","lastName":"Samanta","institutions":[{"name":"Birla Institute of Technology and Science - Hyderabad Campus","country":"India"}]}],"version":"1","date":{"submitted":"2024-02-16T10:50:02.185Z","published":"2024-02-19T13:02:10.520Z","approved":"2024-02-19T13:01:53.733Z"},"isLatestVersion":true,"contentWithdrawalFlag":false,"relatedProducts":[],"firstVersionDoi":"10.26434/chemrxiv-2024-f2g84","versionRefs":[{"version":"1","doi":"10.26434/chemrxiv-2024-f2g84"}],"createdAt":"2024-02-19T13:02:25.944Z","updatedAt":"2024-05-17T13:56:50.627Z"},"createdAt":"2024-02-19T13:02:25.944Z","updatedAt":"2024-05-17T13:56:50.975Z","_class":"org.cambridge.aop.product.persistence.entity.Product","productId":"F75B4CEDC1BA967537DF8C00C8C2A609","associatedProducts":[],"canonical":{"facadeEntitlementIds":["F75B4CEDC1BA967537DF8C00C8C2A609"],"associatedProductIds":[],"accessCodeOther":"92569265D37535218D56A539D5CA1957","accessCodeAuthor":"5BA907A253F446B20D46AED5F8719850"},"esUpdatedAt":"2024-05-17T13:56:51.374Z","connectedItemsCount":0,"bHasEntitlement":false,"uniqueEntitlementIdentities":[],"entitlementProducts":{},"score":1,"innerHits":{},"fullUrl":"/product/F75B4CEDC1BA967537DF8C00C8C2A609","entitlementLabel":false}
Effect of Electric Fields on the Decomposition of Phosphate Esters
- Product
- {"productType":"ENGAGE_ITEM","identifier":"10.26434/CHEMRXIV-2024-D3KZ2","origin":"CHEMRXIV","status":"PUBLISHED","title":"Effect of Electric Fields on the Decomposition of Phosphate Esters","editable":false,"excludeFromSearchListings":false,"primaryPlatform":"Engage","printOnly":false,"hasPrintProduct":false,"withdrawnEdition":false,"platformMetadata":{"accessCodeAuthor":"3C5A7A3F87FDBA5DD10A5E94B5BD38D3","accessCodeOther":"692196DDBFDE41600BAE35AD7A549D1A","createdAt":"2024-05-17T11:44:39.330Z"},"engageMetadata":{"engageId":"66472f3d418a5379b08783aa","doi":"10.26434/chemrxiv-2024-d3kz2","abstract":"Phosphate esters are important lubricant additives that decompose on metal surfaces and form protective polyphosphate films. For many applications, such as electric vehicles and wind turbines, an understanding of the molecular decomposition of lubricant additives in the presence of electric fields is urgently required. Experimental investigations have yielded contradictory results, with some suggesting that electric fields improve tribological performance, while others report the opposite effect. Here, we use non-equilibrium molecular dynamics (NEMD) simulations to study the decomposition of tri-n-butyl phosphate (TNBP) molecules nanoconfined between ferrous surfaces (iron and iron oxide) under electrostatic fields. The reactive force field (ReaxFF) method is used to model the effects of chemical bonding and molecular dissociation. We study high temperatures (1000-1350 K) and electric field strengths (0.25-1.00 V/Å) to accelerate decomposition. We show that the charge transfer with polarization current equalization (QTPIE) method leads to a more accurate prediction of the dissociation behaviour than the standard charge equilibration (QEq) method under applied electric fields. The rate of TNBP decomposition via carbon-oxygen bond dissociation is faster in the nanoconfined systems than in the bulk due to the catalytic action of the surfaces. In all cases, the application of an electric field accelerates TNBP decomposition due to elongation of the carbon-oxygen bonds and increased molecule-surface collisions. When electric fields are applied to the confined systems, the phosphate anions are pulled towards the surface with high electric potential, while the alkyl cations are pulled to the surface with lower potential. Analysis of the temperature- and electric field strength-dependant dissociation rate constants using the Arrhenius equation suggests that, on reactive iron surfaces, the increase in reactivity is driven mostly by an increase in the pre-exponential factor, which is linked to the number of successful collisions. Conversely, the increase in reactivity on iron oxide surfaces is attributable to a reduction in the activation energy with increasing electric field strength. Single-molecule nudged-elastic band (NEB) calculations also show a linear reduction in the energy barrier for carbon-oxygen bond breaking with electric field strength, through stabilisation of the charged transition state. The simulation results are consistent with experimental observations of enhanced tribofilm growth under electrostatic fields. ","contentType":"Working Paper","categories":[{"_id":"605c72ef153207001f6470ce"}],"keywords":["ReaxFF","Non-Equilibrium Molecular Dynamics","Electric Field","Phosphate Esters","Charge Equilibration Method"],"author":[{"orcid":"0000-0001-7749-9995","firstName":"Zhaoran","lastName":"Zhu","institutions":[{"name":"Imperial College London","country":"United Kingdom"}]},{"firstName":"James P. ","lastName":"Ewen","institutions":[{"name":"Imperial College London","country":"United Kingdom"}]},{"orcid":"0000-0001-5408-0358","firstName":"Efstratios M.","lastName":"Kritikos","institutions":[{"name":"Imperial College London","country":"United Kingdom"},{"name":"California Institute of Technology","country":"United States"}]},{"firstName":"Andrea","lastName":"Giusti","institutions":[{"name":"Imperial College London","country":"United Kingdom"}]},{"firstName":"Daniele","lastName":"Dini","institutions":[{"name":"Imperial College London","country":"United Kingdom"}]}],"version":"1","date":{"submitted":"2024-05-17T10:47:25.813Z","published":"2024-05-17T11:44:23.793Z","approved":"2024-05-17T11:44:05.409Z"},"isLatestVersion":true,"contentWithdrawalFlag":false,"relatedProducts":[],"firstVersionDoi":"10.26434/chemrxiv-2024-d3kz2","versionRefs":[{"version":"1","doi":"10.26434/chemrxiv-2024-d3kz2"}],"createdAt":"2024-05-17T11:44:39.330Z","updatedAt":"2024-05-17T13:48:39.258Z"},"createdAt":"2024-05-17T11:44:39.330Z","updatedAt":"2024-05-17T13:48:39.323Z","_class":"org.cambridge.aop.product.persistence.entity.Product","productId":"56AA902728719D1EA584354901451D9A","associatedProducts":[],"canonical":{"facadeEntitlementIds":["56AA902728719D1EA584354901451D9A"],"associatedProductIds":[],"accessCodeOther":"692196DDBFDE41600BAE35AD7A549D1A","accessCodeAuthor":"3C5A7A3F87FDBA5DD10A5E94B5BD38D3"},"esUpdatedAt":"2024-05-17T13:48:39.944Z","connectedItemsCount":0,"bHasEntitlement":false,"uniqueEntitlementIdentities":[],"entitlementProducts":{},"score":1,"innerHits":{},"fullUrl":"/product/56AA902728719D1EA584354901451D9A","entitlementLabel":false}
NSP_GOBI_ORDER_EIM_CUPUS00010282
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NSP_GOBI_ORDER_EIM_CUPUS00010280
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ELEMENTS_PAYWALL_SERIES_ECTX
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NSP_BANCO_DE_MEXICO_EBA_2022
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