Imperial College London

DrArashMostofi

Faculty of EngineeringDepartment of Materials

Reader in Theory and Simulation of Materials
 
 
 
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Contact

 

+44 (0)20 7594 8154a.mostofi Website

 
 
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Location

 

Bessemer B332Royal School of MinesSouth Kensington Campus

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Summary

 

Publications

Publication Type
Year
to

51 results found

Ablitt C, Craddock S, Senn MS, Mostofi AA, Bristowe NCet al., 2017, The origin of uniaxial negative thermal expansion in layered perovskites, NPJ COMPUTATIONAL MATERIALS, Vol: 3, ISSN: 2057-3960

JOURNAL ARTICLE

Corsetti F, Mostofi AA, Lischner J, 2017, First-principles multiscale modelling of charged adsorbates on doped graphene, 2D MATERIALS, Vol: 4, ISSN: 2053-1583

JOURNAL ARTICLE

Elliott JD, Poli E, Scivetti I, Ratcliff LE, Andrinopoulos L, Dziedzic J, Hine NDM, Mostofi AA, Skylaris C-K, Haynes PD, Teobaldi Get al., 2017, Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes, ADVANCED SCIENCE, Vol: 4, ISSN: 2198-3844

JOURNAL ARTICLE

Khawaja M, Sutton AP, Mostofi AA, 2017, Molecular Simulation of Gas Solubility in Nitrile Butadiene Rubber., J Phys Chem B, Vol: 121, Pages: 287-297

Molecular simulation is used to compute the solubility of small gases in nitrile butadiene rubber (NBR) with a Widom particle-insertion technique biased by local free volume. The convergence of the method is examined as a function of the number of snapshots upon which the insertions are performed and the number of insertions per snapshot and is compared to the convergence of the unbiased Widom insertion technique. The effect of varying the definition of local free volume is also investigated. The acrylonitrile content of the polymer is altered to examine its influence on the solubility of helium, CO2, and H2O, and the solubilities of polar gases are found to be enhanced relative to those of nonpolar gases, in qualitative agreement with experiment. To probe this phenomenon further, the solubilities are decomposed into contributions from the neighborhoods of different atoms, using a Voronoi cell construction, and a strong bias is found for CO2 and H2O in particular to be situated near nitrogen sites in the elastomer. Temperature is shown to suppress the solubility of CO2 and H2O but to increase that of helium. Increasing pressure is found to suppress the solubility of all gases but at different rates, according to a balance between their molecular sizes and electrostatic interactions with the polymer. These results are relevant to the use of NBR seals at elevated temperatures and pressures, such as in oil and gas wells.

JOURNAL ARTICLE

Muscatello J, Mueller EA, Mostofi AA, Sutton APet al., 2017, Multiscale molecular simulations of the formation and structure of polyamide membranes created by interfacial polymerization, JOURNAL OF MEMBRANE SCIENCE, Vol: 527, Pages: 180-190, ISSN: 0376-7388

JOURNAL ARTICLE

Wong D, Corsetti F, Wang Y, Brar VW, Tsai H-Z, Wu Q, Kawakami RK, Zettl A, Mostofi AA, Lischner J, Crommie MFet al., 2017, Spatially resolving density-dependent screening around a single charged atom in graphene, PHYSICAL REVIEW B, Vol: 95, ISSN: 2469-9950

JOURNAL ARTICLE

Molinari N, Khawaja M, Sutton AP, Mostofi AAet al., 2016, Molecular Model for HNBR with Tunable Cross-Link Density, The Journal of Physical Chemistry B, Vol: 120, Pages: 12700-12707, ISSN: 1520-6106

JOURNAL ARTICLE

Poli E, Elliott JD, Ratcliff LE, Andrinopoulos L, Dziedzic J, Hine NDM, Mostofi AA, Skylaris C-K, Haynes PD, Teobaldi Get al., 2016, The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 28, ISSN: 0953-8984

JOURNAL ARTICLE

Senn MS, Murray CA, Luo X, Wang L, Huang F-T, Cheong S-W, Bombardi A, Ablitt C, Mostofi AA, Bristowe NCet al., 2016, Symmetry Switching of Negative Thermal Expansion by Chemical Control, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 138, Pages: 5479-5482, ISSN: 0002-7863

JOURNAL ARTICLE

Bell RA, Dubois SM-M, Payne MC, Mostofi AAet al., 2015, Electronic transport calculations in the ONETEP code: Implementation and applications, COMPUTER PHYSICS COMMUNICATIONS, Vol: 193, Pages: 78-88, ISSN: 0010-4655

JOURNAL ARTICLE

Poli E, Elliott JD, Hine NDM, Mostofi AA, Teobaldi Get al., 2015, Large-scale density functional theory simulation of inorganic nanotubes: a case study on Imogolite nanotubes, MATERIALS RESEARCH INNOVATIONS, Vol: 19, Pages: S272-S282, ISSN: 1432-8917

JOURNAL ARTICLE

Bell RA, Payne MC, Mostofi AA, 2014, Improving the conductance of carbon nanotube networks through resonant momentum exchange, PHYSICAL REVIEW B, Vol: 89, ISSN: 1098-0121

JOURNAL ARTICLE

Bell RA, Payne MC, Mostofi AA, 2014, Does water dope carbon nanotubes?, JOURNAL OF CHEMICAL PHYSICS, Vol: 141, ISSN: 0021-9606

JOURNAL ARTICLE

Broadbent RJ, Spencer JS, Mostofi AA, Sutton APet al., 2014, Accelerated simulations of aromatic polymers: application to polyether ether ketone (PEEK), MOLECULAR PHYSICS, Vol: 112, Pages: 2672-2680, ISSN: 0026-8976

JOURNAL ARTICLE

Corsetti F, Mostofi AA, 2014, A first-principles study of As doping at a disordered Si-SiO2 interface, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 26, ISSN: 0953-8984

JOURNAL ARTICLE

Corsetti F, Mostofi AA, 2014, Negative-U properties for substitutional Au in Si, EPL, Vol: 105, ISSN: 0295-5075

JOURNAL ARTICLE

Mostofi AA, Yates JR, Pizzi G, Lee Y-S, Souza I, Vanderbilt D, Marzari Net al., 2014, An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions, COMPUTER PHYSICS COMMUNICATIONS, Vol: 185, Pages: 2309-2310, ISSN: 0010-4655

JOURNAL ARTICLE

Teobaldi G, Morgan BJ, Regan DDO, Hine ND, Mostofi AAet al., 2014, Subspace-corrected functionals for linear-scaling density functional theory simulation of extended energy storage interfaces, 248th National Meeting of the American-Chemical-Society (ACS), Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

CONFERENCE PAPER

Todorova N, Makarucha AJ, Hine NDM, Mostofi AA, Yarovsky Iet al., 2013, Dimensionality of Carbon Nanomaterials Determines the Binding and Dynamics of Amyloidogenic Peptides: Multiscale Theoretical Simulations, PLOS COMPUTATIONAL BIOLOGY, Vol: 9, ISSN: 1553-7358

JOURNAL ARTICLE

Broadbent RJ, Spencer JS, Livingston AG, Mostofi AA, Sutton APet al., 2012, A multi-scale model for polymer membranes, EUROMEMBRANE CONFERENCE 2012, Vol: 44, Pages: 489-490, ISSN: 1877-7058

JOURNAL ARTICLE

Marzari N, Mostofi AA, Yates JR, Souza I, Vanderbilt Det al., 2012, Maximally localized Wannier functions: Theory and applications, REVIEWS OF MODERN PHYSICS, Vol: 84, ISSN: 0034-6861

JOURNAL ARTICLE

O'Regan DD, Hine NDM, Payne MC, Mostofi AAet al., 2012, Linear-scaling DFT+U with full local orbital optimization, PHYSICAL REVIEW B, Vol: 85, ISSN: 1098-0121

JOURNAL ARTICLE

O'Regan DD, Payne MC, Mostofi AA, 2012, Generalized Wannier functions: A comparison of molecular electric dipole polarizabilities, PHYSICAL REVIEW B, Vol: 85, ISSN: 1098-0121

JOURNAL ARTICLE

Andrinopoulos L, Hine NDM, Mostofi AA, 2011, Calculating dispersion interactions using maximally localized Wannier functions, JOURNAL OF CHEMICAL PHYSICS, Vol: 135, ISSN: 0021-9606

JOURNAL ARTICLE

Corsetti F, Mostofi AA, 2011, System-size convergence of point defect properties: The case of the silicon vacancy, PHYSICAL REVIEW B, Vol: 84, ISSN: 1098-0121

JOURNAL ARTICLE

Dziedzic J, Helal HH, Mostofi AA, Skylaris C-K, Payne Met al., 2011, Minimal parameter implicit solvent model for DFT calculations, 241st National Meeting and Exposition of the American-Chemical-Society (ACS), Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

CONFERENCE PAPER

Dziedzic J, Helal HH, Skylaris C-K, Mostofi AA, Payne MCet al., 2011, Minimal parameter implicit solvent model for ab initio electronic-structure calculations, EPL, Vol: 95, ISSN: 0295-5075

JOURNAL ARTICLE

Hine NDM, Robinson M, Haynes PD, Skylaris C-K, Payne MC, Mostofi AAet al., 2011, Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals, PHYSICAL REVIEW B, Vol: 83, ISSN: 1098-0121

JOURNAL ARTICLE

O'Regan DD, Payne MC, Mostofi AA, 2011, Subspace representations in ab initio methods for strongly correlated systems, PHYSICAL REVIEW B, Vol: 83, ISSN: 1098-0121

JOURNAL ARTICLE

Shelley M, Mostofi AA, 2011, Prediction of high zT in thermoelectric silicon nanowires with axial germanium heterostructures, EPL, Vol: 94, ISSN: 0295-5075

JOURNAL ARTICLE

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