Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Annalaura Del Regno"'
Publikováno v:
The Journal of Physical Chemistry B. 125:5983-5990
We explore the use of coarse-grained dissipative particle dynamics simulations to predict critical micelle concentrations (CMCs) in polydisperse surfactant mixtures and blends. By fitting pseudo-phase separation models (PSMs) to aqueous solutions of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6dad0c2b116bf26a2042380a53bcdea4
https://doi.org/10.1021/acs.jpcb.1c00893
https://doi.org/10.1021/acs.jpcb.1c00893
Publikováno v:
Molecular Simulation. 46:308-322
Universal Molecular Modelling Analysis Package (UMMAP) is a software package designed to provide a command line driven analysis suite for particle-based simulation codes. It is developed to work cl...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ab5db5321a6e93f05988f346e6c80369
https://doi.org/10.1080/08927022.2019.1699656
https://doi.org/10.1080/08927022.2019.1699656
Autor:
Annalaura Del Regno, David J. Bray, Michael A. Seaton, Richard L. Anderson, Patrick B. Warren, Andrea S Ferrante
Publikováno v:
Journal of chemical theory and computation. 14(5)
We use dissipative particle dynamics (DPD) to study micelle formation in alkyl sulfate surfactants, with alkyl chain lengths ranging from 6 to 12 carbon atoms. We extend our recent DPD force field [ J. Chem. Phys. 2017 , 147 , 094503 ] to include a c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bd90fd203d6fe1a728fd8bed2377e72a
https://pubmed.ncbi.nlm.nih.gov/29570296
https://pubmed.ncbi.nlm.nih.gov/29570296
Autor:
Rebecca Notman, Annalaura Del Regno
Publikováno v:
Physical chemistry chemical physics : PCCP. 20(4)
An understanding of how molecules permeate the complex lipid matrix of the stratum corneum (SC) skin barrier is important for transdermal drug delivery, preventing the adsorption of toxic chemicals and tackling skin diseases. In this paper we present
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ac9b6e1f8728a48122c0350e3bb67f25
https://pubmed.ncbi.nlm.nih.gov/29116267
https://pubmed.ncbi.nlm.nih.gov/29116267
Autor:
Laura Leay, Clint A. Sharrad, Annalaura Del Regno, Sven L. M. Schroeder, Andrew J. Masters, Kate L. Tucker
Publikováno v:
Molecular Physics. 112:2203-2214
Tributyl phosphate (TBP) is used as a complexing agent in the Plutonium Uranium Extraction (PUREX) liquid–liquid phase extraction process for recovering uranium and plutonium from spent nuclear reactor fuel. Here, we address the molecular and micro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::054270cf014276b432764e7fdaf5b5fc
https://doi.org/10.1080/00268976.2014.920112
https://doi.org/10.1080/00268976.2014.920112
Publikováno v:
Molecular Physics. 112:2241-2248
Organic molecules of intrinsic microporosity (OMIMs) are a new class of highly concave molecules, designed to pack inefficiently and create microporous materials. In this work, OMIM-1 was described with full atomistic models using Dreiding, optimised
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::72d51afe465b9980b26ba2462a9dad27
https://doi.org/10.1080/00268976.2014.886735
https://doi.org/10.1080/00268976.2014.886735
Autor:
Matthew Croad, Richard Malpass-Evans, Annalaura Del Regno, Aleksandra Gonciaruk, Laura Leay, Mariolino Carta, Flor R. Siperstein, Neil B. McKeown
Publikováno v:
Del Regno, A, Gonciaruk, A, Leay, L, Carta, M, Croad, M, Malpass-Evans, R, McKeown, N B & Siperstein, F R 2013, ' Polymers of Intrinsic Microporosity Containing Troger Base for CO2 Capture ', Industrial & Engineering Chemistry Research, vol. 52, no. 47, pp. 16939-16950 . https://doi.org/10.1021/ie402846a
Properties of four polymers of intrinsic microporosity containing Trager's base units were assessed for CO2 capture experimentally and computationally. Structural properties included average pore size, pore size distribution, surface area, and access
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::392982d49772c32eedc89b87dedc3571
https://doi.org/10.1021/ie402846a
https://doi.org/10.1021/ie402846a
Autor:
Kadhum J. Msayib, Flor R. Siperstein, Coray M. Colina, James Runt, Lauren J. Abbott, Rupert G. D. Taylor, Amanda G. McDermott, Annalaura Del Regno, C. Grazia Bezzu, Neil B. McKeown
Publikováno v:
The Journal of Physical Chemistry B. 117:355-364
The design of a new class of materials, called organic molecules of intrinsic microporosity (OMIMs), incorporates awkward, concave shapes to prevent efficient packing of molecules, resulting in microporosity. This work presents predictive molecular s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3fa36789bef53b113d3b76a4b31178be
https://doi.org/10.1021/jp308798u
https://doi.org/10.1021/jp308798u
Publikováno v:
Regno, A D & Siperstein, F 2013, ' Organic molecules of intrinsic microporosity: Characterization of novel microporous materials ', Microporous and Mesoporous Materials, vol. 176, pp. 55-63 . https://doi.org/10.1016/j.micromeso.2013.03.041
Molecular simulations were used in this work to characterise a new class of microporous material: organic molecules of intrinsic microporosity (OMIMs). Molecular dynamics simulations were used to generate the material’s samples, and grand canonical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7093c89df4d40f7be4f22d265fd6d221
https://doi.org/10.1016/j.micromeso.2013.03.041
https://doi.org/10.1016/j.micromeso.2013.03.041
Publikováno v:
Microporous and Mesoporous Materials. 179:265
Times Cited: 1 Del Regno, Annalaura Siperstein, Flor R. Taylor, Rupert G. D. McKeown, Neil B.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7ca393031b559f34869be76867d11521
https://doi.org/10.1016/j.micromeso.2013.06.022
https://doi.org/10.1016/j.micromeso.2013.06.022