| Year |
Citation |
Score |
| 2021 |
Mejía A, Müller EA, Chaparro Maldonado G. SGTPy: A Python Code for Calculating the Interfacial Properties of Fluids Based on the Square Gradient Theory Using the SAFT-VR Mie Equation of State. Journal of Chemical Information and Modeling. PMID 33595304 DOI: 10.1021/acs.jcim.0c01324 |
0.31 |
|
| 2020 |
Alonso G, Chaparro G, Cartes M, Müller EA, Mejía A. Probing the Interfacial Behavior of Type IIIa Binary Mixtures Along the Three-Phase Line Employing Molecular Thermodynamics. Molecules (Basel, Switzerland). 25. PMID 32218362 DOI: 10.3390/molecules25071499 |
0.347 |
|
| 2020 |
Aasen A, Hammer M, Müller EA, Wilhelmsen Ø. Equation of state and force fields for Feynman-Hibbs-corrected Mie fluids. II. Application to mixtures of helium, neon, hydrogen, and deuterium. The Journal of Chemical Physics. 152: 074507. PMID 32087642 DOI: 10.1063/1.5136079 |
0.315 |
|
| 2020 |
Bernet T, Müller EA, Jackson G. A tensorial fundamental measure density functional theory for the description of adsorption in substrates of arbitrary three-dimensional geometry The Journal of Chemical Physics. 152: 224701. DOI: 10.1063/5.0010974 |
0.577 |
|
| 2020 |
Zheng L, Bresme F, Trusler JPM, Müller EA. Employing SAFT Coarse-Grained Force Fields for theMolecular Simulation of Thermodynamic and Transport Properties of CO 2 – n ‑Alkane Mixtures Journal of Chemical & Engineering Data. 65: 1159-1171. DOI: 10.1021/Acs.Jced.9B00534 |
0.434 |
|
| 2020 |
Cárdenas H, Müller EA. How does the shape and surface energy of pores affect the adsorption of nanoconfined fluids Aiche Journal. DOI: 10.1002/Aic.17011 |
0.326 |
|
| 2019 |
Jiménez-Serratos G, Totton TS, Jackson G, Muller EA. Aggregation Behavior of Model Asphaltenes Revealed from Large-Scale Coarse-Grained Molecular Simulations. The Journal of Physical Chemistry. B. PMID 30735393 DOI: 10.1021/Acs.Jpcb.8B12295 |
0.615 |
|
| 2019 |
Shahruddin S, Jiménez-Serratos G, Britovsek GJP, Matar OK, Müller EA. Fluid-solid phase transition of n-alkane mixtures: Coarse-grained molecular dynamics simulations and diffusion-ordered spectroscopy nuclear magnetic resonance. Scientific Reports. 9: 1002. PMID 30700804 DOI: 10.1038/S41598-018-37799-7 |
0.306 |
|
| 2019 |
Theodorakis PE, Smith ER, Craster RV, Müller EA, Matar OK. Molecular Dynamics Simulation of the Superspreading of Surfactant-Laden Droplets. A Review Fluids. 4: 176. DOI: 10.3390/Fluids4040176 |
0.391 |
|
| 2018 |
Rahman S, Lobanova O, Jiménez-Serratos G, Braga C, Raptis V, Muller EA, Jackson G, Avendano C, Galindo A. SAFT-$\gamma$ Force Field for the Simulation of Molecular Fluids. 5. Hetero-Group Coarse-Grained Models of Linear Alkanes and the Importance of Intramolecular Interactions. The Journal of Physical Chemistry. B. PMID 30179489 DOI: 10.1021/Acs.Jpcb.8B04095 |
0.747 |
|
| 2018 |
Jaeger F, Matar OK, Müller EA. Bulk viscosity of molecular fluids. The Journal of Chemical Physics. 148: 174504. PMID 29739218 DOI: 10.1063/1.5022752 |
0.307 |
|
| 2018 |
Wu L, Malijevský A, Avendaño C, Müller EA, Jackson G. Demixing, surface nematization, and competing adsorption in binary mixtures of hard rods and hard spheres under confinement. The Journal of Chemical Physics. 148: 164701. PMID 29716204 DOI: 10.1063/1.5020002 |
0.761 |
|
| 2018 |
Herdes C, Petit C, Mejía A, Müller EA. Combined Experimental, Theoretical, and Molecular Simulation Approach for the Description of the Fluid-Phase Behavior of Hydrocarbon Mixtures within Shale Rocks Energy & Fuels. 32: 5750-5762. DOI: 10.1021/Acs.Energyfuels.8B00200 |
0.35 |
|
| 2017 |
Kowoll T, Müller E, Fritsch-Decker S, Hettler S, Störmer H, Weiss C, Gerthsen D. Contrast of Backscattered Electron SEM Images of Nanoparticles on Substrates with Complex Structure Scanning. 2017: 4907457-4907457. PMID 29109816 DOI: 10.1155/2017/4907457 |
0.305 |
|
| 2017 |
Müller EA, Mejía A. Extension of the SAFT-VR Mie EoS To Model Homonuclear Rings and Its Parametrization Based on the Principle of Corresponding States. Langmuir : the Acs Journal of Surfaces and Colloids. 33: 11518-11529. PMID 28602088 DOI: 10.1021/Acs.Langmuir.7B00976 |
0.477 |
|
| 2017 |
Headen TF, Boek ES, Jackson G, Totton TS, Müller EA. Simulation of Asphaltene Aggregation through Molecular Dynamics: Insights and Limitations Energy & Fuels. 31: 1108-1125. DOI: 10.1021/Acs.Energyfuels.6B02161 |
0.627 |
|
| 2017 |
Muscatello J, Müller E, Mostofi A, Sutton A. Multiscale molecular simulations of the formation and structure of polyamide membranes created by interfacial polymerization Journal of Membrane Science. 527: 180-190. DOI: 10.1016/J.Memsci.2016.11.024 |
0.325 |
|
| 2017 |
Wenzel O, Schwotzer M, Müller E, Chakravadhanula VSK, Scherer T, Gerdes A. Investigating the pore structure of the calcium silicate hydrate phase Materials Characterization. 133: 133-137. DOI: 10.1016/J.Matchar.2017.09.035 |
0.324 |
|
| 2017 |
Ervik Å, Serratos GJ, Müller EA. raaSAFT: A framework enabling coarse-grained molecular dynamics simulations based on the SAFT-γ Mie force field Computer Physics Communications. 212: 161-179. DOI: 10.1016/J.Cpc.2016.07.035 |
0.412 |
|
| 2017 |
Oyewunmi OA, Kirmse CJ, Haslam AJ, Müller EA, Markides CN. Working-fluid selection and performance investigation of a two-phase single-reciprocating-piston heat-conversion engine Applied Energy. 186: 376-395. DOI: 10.1016/J.Apenergy.2016.05.008 |
0.337 |
|
| 2016 |
Smith ER, Müller EA, Craster RV, Matar OK. A Langevin model for fluctuating contact angle behaviour parametrised using molecular dynamics. Soft Matter. PMID 27853798 DOI: 10.1039/C6Sm01980C |
0.413 |
|
| 2016 |
Ervik Å, Mejía A, Müller EA. Bottled SAFT: A Web App Providing SAFT-γ Mie Force Field Parameters for Thousands of Molecular Fluids. Journal of Chemical Information and Modeling. 56: 1609-14. PMID 27556884 DOI: 10.1021/Acs.Jcim.6B00149 |
0.408 |
|
| 2016 |
Avendaño C, Jackson G, Müller EA, Escobedo FA. Assembly of porous smectic structures formed from interlocking high-symmetry planar nanorings. Proceedings of the National Academy of Sciences of the United States of America. PMID 27540114 DOI: 10.1073/Pnas.1604717113 |
0.782 |
|
| 2016 |
Braga C, Muscatello J, Lau G, Müller EA, Jackson G. Nonequilibrium study of the intrinsic free-energy profile across a liquid-vapour interface. The Journal of Chemical Physics. 144: 044703. PMID 26827224 DOI: 10.1063/1.4940137 |
0.628 |
|
| 2016 |
Herdes C, Forte E, Jackson G, Müller EA. Predicting the adsorption of n-perfluorohexane in BAM-P109 standard activated carbon by molecular simulation using SAFT-γ Mie coarse-grained force fields Adsorption Science & Technology. 34: 64-78. DOI: 10.1177/0263617415619528 |
0.654 |
|
| 2016 |
Morgado P, Lobanova O, Müller EA, Jackson G, Almeida M, Filipe EJM. SAFT-γ force field for the simulation of molecular fluids: 8. Hetero-segmented coarse-grained models of perfluoroalkylalkanes assessed with new vapour–liquid interfacial tension data Molecular Physics. 1-18. DOI: 10.1080/00268976.2016.1218077 |
0.672 |
|
| 2016 |
Braga C, Muscatello J, Lau G, Müller EA, Jackson G. Nonequilibrium study of the intrinsic free-energy profile across a liquid-vapour interface Journal of Chemical Physics. 144. DOI: 10.1063/1.4940137 |
0.425 |
|
| 2016 |
Lobanova O, Mejía A, Jackson G, Müller EA. SAFT-γ force field for the simulation of molecular fluids 6: Binary and ternary mixtures comprising water, carbon dioxide, and n-alkanes Journal of Chemical Thermodynamics. 93: 320-336. DOI: 10.1016/J.Jct.2015.10.011 |
0.684 |
|
| 2016 |
Ervik Å, Lysgaard MO, Herdes C, Jiménez-Serratos G, Müller EA, Munkejord ST, Müller B. A multiscale method for simulating fluid interfaces covered with large molecules such as asphaltenes Journal of Computational Physics. 327: 576-611. DOI: 10.1016/J.Jcp.2016.09.039 |
0.451 |
|
| 2016 |
Garrido JM, Mejía A, Piñeiro MM, Blas FJ, Müller EA. Interfacial tensions of industrial fluids from a molecular‐based square gradient theory Aiche Journal. 62: 1781-1794. DOI: 10.1002/Aic.15190 |
0.404 |
|
| 2015 |
Lau GV, Hunt PA, Müller EA, Jackson G, Ford IJ. Water droplet excess free energy determined by cluster mitosis using guided molecular dynamics. The Journal of Chemical Physics. 143: 244709. PMID 26723704 DOI: 10.1063/1.4935198 |
0.594 |
|
| 2015 |
Wu L, Malijevský A, Jackson G, Müller EA, Avendaño C. Publisher's Note: "Orientational ordering and phase behaviour of binary mixtures of hard spheres and hard spherocylinders" [J. Chem. Phys. 143, 044906 (2015)]. The Journal of Chemical Physics. 143: 189904. PMID 26567693 DOI: 10.1063/1.4935131 |
0.746 |
|
| 2015 |
Theodorakis PE, Müller EA, Craster RV, Matar OK. Modelling the superspreading of surfactant-laden droplets with computer simulation. Soft Matter. PMID 26537741 DOI: 10.1039/C5Sm02090E |
0.406 |
|
| 2015 |
Wu L, Malijevský A, Jackson G, Müller EA, Avendaño C. Orientational ordering and phase behaviour of binary mixtures of hard spheres and hard spherocylinders. The Journal of Chemical Physics. 143: 044906. PMID 26233163 DOI: 10.1063/1.4923291 |
0.785 |
|
| 2015 |
Lau GV, Ford IJ, Hunt PA, Müller EA, Jackson G. Surface thermodynamics of planar, cylindrical, and spherical vapour-liquid interfaces of water. The Journal of Chemical Physics. 142: 114701. PMID 25796259 DOI: 10.1063/1.4913371 |
0.663 |
|
| 2015 |
Frentrup H, Hart KE, Colina CM, Müller EA. In Silico Determination of Gas Permeabilities by Non-Equilibrium Molecular Dynamics: CO2 and He through PIM-1. Membranes. 5: 99-119. PMID 25764366 DOI: 10.3390/membranes5010099 |
0.601 |
|
| 2015 |
Theodorakis PE, Müller EA, Craster RV, Matar OK. Superspreading: mechanisms and molecular design. Langmuir : the Acs Journal of Surfaces and Colloids. 31: 2304-9. PMID 25658859 DOI: 10.1021/La5044798 |
0.416 |
|
| 2015 |
Herdes C, Santiso EE, James C, Eastoe J, Müller EA. Modelling the interfacial behaviour of dilute light-switching surfactant solutions. Journal of Colloid and Interface Science. 445: 16-23. PMID 25594882 DOI: 10.1016/J.Jcis.2014.12.040 |
0.695 |
|
| 2015 |
Frentrup H, Hart KE, Colina CM, Müller EA. In silico determination of gas permeabilities by non-equilibrium molecular dynamics: CO2 and He through PIM-1 Membranes. 5: 99-119. DOI: 10.3390/membranes5010099 |
0.556 |
|
| 2015 |
Jover J, Galindo A, Jackson G, Müller EA, Haslam AJ. Fluid–fluid coexistence in an athermal colloid–polymer mixture: thermodynamic perturbation theory and continuum molecular-dynamics simulation Molecular Physics. DOI: 10.1080/00268976.2015.1047425 |
0.647 |
|
| 2015 |
Ramrattan NS, Avendaño C, Müller EA, Galindo A. A corresponding-states framework for the description of the Mie family of intermolecular potentials Molecular Physics. 113: 932-947. DOI: 10.1080/00268976.2015.1025112 |
0.37 |
|
| 2015 |
Lobanova O, Avendaño C, Lafitte T, Müller EA, Jackson G. SAFT-γ force field for the simulation of molecular fluids: 4. A single-site coarse-grained model of water applicable over a wide temperature range Molecular Physics. 113: 1228-1249. DOI: 10.1080/00268976.2015.1004804 |
0.644 |
|
| 2015 |
Lau GV, Ford IJ, Hunt PA, Müller EA, Jackson G. Surface thermodynamics of planar, cylindrical, and spherical vapour-liquid interfaces of water Journal of Chemical Physics. 142. DOI: 10.1063/1.4913371 |
0.441 |
|
| 2015 |
Jover JF, Müller EA, Haslam AJ, Galindo A, Jackson G, Toulhoat H, Nieto-Draghi C. Aspects of asphaltene aggregation obtained from coarse-grained molecular modeling Energy and Fuels. 29: 556-566. DOI: 10.1021/Ef502209J |
0.654 |
|
| 2015 |
Yang J, Serratos MGJ, Fari-Arole DS, Müller EA, Matar OK. Crude Oil Fouling: Fluid Dynamics, Reactions and Phase Change Procedia Iutam. 15: 186-193. DOI: 10.1016/J.Piutam.2015.04.026 |
0.344 |
|
| 2015 |
Herdes C, Totton TS, Müller EA. Coarse grained force field for the molecular simulation of natural gases and condensates Fluid Phase Equilibria. 406: 91-100. DOI: 10.1016/J.Fluid.2015.07.014 |
0.485 |
|
| 2014 |
Müller EA, Mejía A. Resolving Discrepancies in the Measurements of the Interfacial Tension for the CO2 + H2O Mixture by Computer Simulation. The Journal of Physical Chemistry Letters. 5: 1267-71. PMID 26274482 DOI: 10.1021/Jz500417W |
0.431 |
|
| 2014 |
Braga C, Galindo A, Müller EA. Nonequilibrium molecular dynamics simulation of diffusion at the liquid-liquid interface. The Journal of Chemical Physics. 141: 154101. PMID 25338875 DOI: 10.1063/1.4897159 |
0.366 |
|
| 2014 |
Forte E, Haslam AJ, Jackson G, Müller EA. Effective coarse-grained solid-fluid potentials and their application to model adsorption of fluids on heterogeneous surfaces. Physical Chemistry Chemical Physics : Pccp. 16: 19165-80. PMID 24872092 DOI: 10.1039/C4Cp00670D |
0.646 |
|
| 2014 |
Müller EA, Jackson G. Force-field parameters from the SAFT-γ equation of state for use in coarse-grained molecular simulations. Annual Review of Chemical and Biomolecular Engineering. 5: 405-27. PMID 24702297 DOI: 10.1146/Annurev-Chembioeng-061312-103314 |
0.667 |
|
| 2014 |
Papaioannou V, Lafitte T, Avendaño C, Adjiman CS, Jackson G, Müller EA, Galindo A. Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments. The Journal of Chemical Physics. 140: 054107. PMID 24511922 DOI: 10.1063/1.4851455 |
0.776 |
|
| 2014 |
Zhang X, Schneider R, Müller E, Mee M, Meier S, Gumbsch P, Gerthsen D. Electron microscopic evidence for a tribologically induced phase transformation as the origin of wear in diamond Journal of Applied Physics. 115: 063508. DOI: 10.1063/1.4865742 |
0.304 |
|
| 2014 |
Wu L, Müller EA, Jackson G. Understanding and Describing the Liquid-Crystalline States of Polypeptide Solutions: A Coarse-Grained Model of PBLG in DMF Macromolecules. 47: 1482-1493. DOI: 10.1021/Ma401230X |
0.638 |
|
| 2014 |
Mejía A, Cartes M, Segura H, Müller EA. Use of Equations of State and Coarse Grained Simulations to Complement Experiments: Describing the Interfacial Properties of Carbon Dioxide + Decane and Carbon Dioxide + Eicosane Mixtures Journal of Chemical & Engineering Data. 59: 2928-2941. DOI: 10.1021/Je5000764 |
0.418 |
|
| 2014 |
Mejía A, Herdes C, Müller EA. Force Fields for Coarse-Grained Molecular Simulations from a Corresponding States Correlation Industrial & Engineering Chemistry Research. 53: 4131-4141. DOI: 10.1021/Ie404247E |
0.44 |
|
| 2014 |
Cumicheo C, Cartes M, Segura H, Müller EA, Mejía A. High-pressure densities and interfacial tensions of binary systems containing carbon dioxide+n-alkanes: (n-Dodecane, n-tridecane, n-tetradecane) Fluid Phase Equilibria. 380: 82-92. DOI: 10.1016/J.Fluid.2014.07.039 |
0.375 |
|
| 2014 |
Lu L, Wang S, Müller EA, Cao W, Zhu Y, Lu X, Jackson G. Adsorption and separation of CO2/CH4 mixtures using nanoporous adsorbents by molecular simulation Fluid Phase Equilibria. 362: 227-234. DOI: 10.1016/J.Fluid.2013.10.013 |
0.616 |
|
| 2014 |
Theodorakis PE, Müller EA, Craster RV, Matar OK. Insights into surfactant-assisted superspreading Current Opinion in Colloid & Interface Science. 19: 283-289. DOI: 10.1016/J.Cocis.2014.04.007 |
0.346 |
|
| 2014 |
Coletti F, Crittenden BD, Haslam AJ, Hewitt GF, Jackson G, Jimenez-Serratos G, Macchietto S, Matar OK, Müller EA, Sileri D, Yang J. Modeling of Fouling from Molecular to Plant Scale Crude Oil Fouling: Deposit Characterization, Measurements, and Modeling. 179-320. DOI: 10.1016/B978-0-12-801256-7.00005-1 |
0.363 |
|
| 2013 |
Lafitte T, Apostolakou A, Avendaño C, Galindo A, Adjiman CS, Müller EA, Jackson G. Accurate statistical associating fluid theory for chain molecules formed from Mie segments. The Journal of Chemical Physics. 139: 154504. PMID 24160524 DOI: 10.1063/1.4819786 |
0.788 |
|
| 2013 |
Pfaff M, Müller P, Bockstaller P, Müller E, Subbiah J, Wong WW, Klein MF, Kiersnowski A, Puniredd SR, Pisula W, Colsmann A, Gerthsen D, Jones DJ. Bulk heterojunction nanomorphology of fluorenyl hexa-peri-hexabenzocoronene-fullerene blend films. Acs Applied Materials & Interfaces. 5: 11554-62. PMID 24143919 DOI: 10.1021/Am4044085 |
0.322 |
|
| 2013 |
Long Y, Palmer JC, Coasne B, ?liwinska-Bartkowiak M, Jackson G, Müller EA, Gubbins KE. On the molecular origin of high-pressure effects in nanoconfinement: the role of surface chemistry and roughness. The Journal of Chemical Physics. 139: 144701. PMID 24116635 DOI: 10.1063/1.4824125 |
0.785 |
|
| 2013 |
Wu L, Jackson G, Müller EA. Liquid crystal phase behaviour of attractive disc-like particles. International Journal of Molecular Sciences. 14: 16414-42. PMID 23965962 DOI: 10.3390/Ijms140816414 |
0.646 |
|
| 2013 |
Herdes C, Prosenjak C, Román S, Müller EA. Fundamental studies of methyl iodide adsorption in DABCO impregnated activated carbons. Langmuir : the Acs Journal of Surfaces and Colloids. 29: 6849-55. PMID 23679202 DOI: 10.1021/La401334D |
0.344 |
|
| 2013 |
Avendaño C, Lafitte T, Adjiman CS, Galindo A, Müller EA, Jackson G. SAFT-γ force field for the simulation of molecular fluids: 2. Coarse-grained models of greenhouse gases, refrigerants, and long alkanes. The Journal of Physical Chemistry. B. 117: 2717-33. PMID 23311931 DOI: 10.1021/Jp306442B |
0.792 |
|
| 2013 |
Santiso E, Herdes C, Müller E. On the Calculation of Solid-Fluid Contact Angles from Molecular Dynamics Entropy. 15: 3734-3745. DOI: 10.3390/E15093734 |
0.697 |
|
| 2013 |
Domínguez H, Haslam AJ, Jackson G, Müller EA. Modelling and understanding of the vapour–liquid and liquid–liquid interfacial properties for the binary mixture of n-heptane and perfluoro-n-hexane Journal of Molecular Liquids. 185: 36-43. DOI: 10.1016/J.Molliq.2012.09.011 |
0.69 |
|
| 2013 |
Müller EA. Purification of water through nanoporous carbon membranes: a molecular simulation viewpoint Current Opinion in Chemical Engineering. 2: 223-228. DOI: 10.1016/J.Coche.2013.02.004 |
0.306 |
|
| 2012 |
Jover J, Haslam AJ, Galindo A, Jackson G, Müller EA. Pseudo hard-sphere potential for use in continuous molecular-dynamics simulation of spherical and chain molecules. The Journal of Chemical Physics. 137: 144505. PMID 23061853 DOI: 10.1063/1.4754275 |
0.677 |
|
| 2012 |
Horsch M, Hasse H, Shchekin AK, Agarwal A, Eckelsbach S, Vrabec J, Müller EA, Jackson G. Excess equimolar radius of liquid drops. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 85: 031605. PMID 22587106 DOI: 10.1103/Physreve.85.031605 |
0.659 |
|
| 2012 |
Frentrup H, Avendaño C, Horsch M, Salih A, Müller EA. Transport diffusivities of fluids in nanopores by non-equilibrium molecular dynamics simulation Molecular Simulation. 38: 540-553. DOI: 10.1080/08927022.2011.636813 |
0.369 |
|
| 2012 |
Lafitte T, Avendaño C, Papaioannou V, Galindo A, Adjiman CS, Jackson G, Müller EA. SAFT-γforce field for the simulation of molecular fluids: 3. Coarse-grained models of benzene and hetero-group models ofn-decylbenzene Molecular Physics. 110: 1189-1203. DOI: 10.1080/00268976.2012.662303 |
0.685 |
|
| 2012 |
Wu L, Wensink H, Jackson G, Müller E. A generic equation of state for liquid crystalline phases of hard-oblate particles Molecular Physics. 110: 1269-1288. DOI: 10.1080/00268976.2011.649794 |
0.645 |
|
| 2012 |
Kumar KV, Müller EA, Rodríguez-Reinoso F. Effect of Pore Morphology on the Adsorption of Methane/Hydrogen Mixtures on Carbon Micropores The Journal of Physical Chemistry C. 116: 11820-11829. DOI: 10.1021/Jp302749T |
0.349 |
|
| 2012 |
Frentrup H, Avendaño C, Horsch M, Müller EA. Modelling fluid flow in nanoporous membrane materials via non-equilibrium molecular dynamics Procedia Engineering. 44: 383-385. DOI: 10.1016/J.Proeng.2012.08.424 |
0.318 |
|
| 2011 |
Schmidt-Hansberg B, Sanyal M, Klein MFG, Pfaff M, Schnabel N, Jaiser S, Vorobiev A, Müller E, Colsmann A, Scharfer P, Gerthsen D, Lemmer U, Barrena E, Schabel W. Moving through the phase diagram: morphology formation in solution cast polymer-fullerene blend films for organic solar cells. Acs Nano. 5: 8579-8590. PMID 22004659 DOI: 10.1021/Nn2036279 |
0.305 |
|
| 2011 |
Müller EA, Mejía A. Comparison of united-atom potentials for the simulation of vapor-liquid equilibria and interfacial properties of long-chain n-alkanes up to n-C100. The Journal of Physical Chemistry. B. 115: 12822-34. PMID 21932822 DOI: 10.1021/Jp203236Q |
0.393 |
|
| 2011 |
Avendaño C, Lafitte T, Galindo A, Adjiman CS, Jackson G, Müller EA. SAFT-γ force field for the simulation of molecular fluids. 1. A single-site coarse grained model of carbon dioxide. The Journal of Physical Chemistry. B. 115: 11154-69. PMID 21815624 DOI: 10.1021/Jp204908D |
0.787 |
|
| 2011 |
Crane AJ, Müller EA. Self-assembly of T-shaped polyphilic molecules in solvent mixtures. The Journal of Physical Chemistry. B. 115: 4592-605. PMID 21417293 DOI: 10.1021/Jp111512Z |
0.376 |
|
| 2011 |
Kumar KV, Salih A, Lu L, Müller EA, Rodríguez-Reinoso F. Molecular Simulation of Hydrogen Physisorption and Chemisorption in Nanoporous Carbon Structures Adsorption Science & Technology. 29: 799-817. DOI: 10.1260/0263-6174.29.8.799 |
0.391 |
|
| 2011 |
Macchietto S, Hewitt GF, Coletti F, Crittenden BD, Dugwell DR, Galindo A, Jackson G, Kandiyoti R, Kazarian SG, Luckham PF, Matar OK, Millan-Agorio M, Müller EA, Paterson W, Pugh SJ, et al. Fouling in Crude Oil Preheat Trains: A Systematic Solution to an Old Problem Heat Transfer Engineering. 32: 197-215. DOI: 10.1080/01457632.2010.495579 |
0.552 |
|
| 2011 |
Crane AJ, Müller EA. Global phase behaviour of polyphilic tapered dendrons Soft Matter. 7: 7465. DOI: 10.1039/C1Sm05599B |
0.404 |
|
| 2011 |
Cruz FJAL, Müller EA, Mota JPB. The role of the intermolecular potential on the dynamics of ethylene confined in cylindrical nanopores Rsc Advances. 1: 270. DOI: 10.1039/C1Ra00019E |
0.423 |
|
| 2011 |
Avendaño C, Müller EA. Liquid crystalline behavior of a coarse-grained model of shape-persistent macrocycles with flexible attractive chains Soft Matter. 7: 1694-1701. DOI: 10.1039/C0Sm00905A |
0.399 |
|
| 2011 |
Kumar VK, Müller EA, Rodriguez-Reinoso F. Molecular simulations to study the effect of pore geometry and structure on the adsorption of CH4/H2 mixtures in carbon pores Nature Precedings. 6: 1-1. DOI: 10.1038/Npre.2011.6132.1 |
0.351 |
|
| 2011 |
Artola P, Pereira FE, Adjiman CS, Galindo A, Müller EA, Jackson G, Haslam AJ. Understanding the fluid phase behaviour of crude oil: Asphaltene precipitation Fluid Phase Equilibria. 306: 129-136. DOI: 10.1016/J.Fluid.2011.01.024 |
0.636 |
|
| 2010 |
Sampayo JG, Malijevský A, Müller EA, de Miguel E, Jackson G. Communications: Evidence for the role of fluctuations in the thermodynamics of nanoscale drops and the implications in computations of the surface tension. The Journal of Chemical Physics. 132: 141101. PMID 20405977 DOI: 10.1063/1.3376612 |
0.643 |
|
| 2010 |
Cruz FJ, Esteves IA, Mota JP, Agnihotri S, Müller EA. A molecular simulation study of propane and propylene adsorption onto single-walled carbon nanotube bundles. Journal of Nanoscience and Nanotechnology. 10: 2537-46. PMID 20355459 DOI: 10.1166/Jnn.2010.1395 |
0.37 |
|
| 2010 |
Crane AJ, Müller EA. Lyotropic self-assembly mechanism of T-shaped polyphilic molecules. Faraday Discussions. 144: 187-202; discussion . PMID 20158030 DOI: 10.1039/B901601E |
0.41 |
|
| 2010 |
Sampayo JG, Blas FJ, de Miguel E, Müller EA, Jackson G. Monte Carlo Simulations of the Liquid−Vapor Interface of Lennard−Jones Diatomics for the Direct Determination of the Interfacial Tension Using the Test-Area Method† Journal of Chemical & Engineering Data. 55: 4306-4314. DOI: 10.1021/Je100450S |
0.611 |
|
| 2009 |
Avendaño C, Müller EA. Liquid crystalline and antinematic behavior of shape-persistent macrocycles from molecular-dynamics simulations. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 80: 061702. PMID 20365180 DOI: 10.1103/Physreve.80.061702 |
0.718 |
|
| 2009 |
Müller EA, Mejía A. Interfacial properties of selected binary mixtures containing n-alkanes Fluid Phase Equilibria. 282: 68-81. DOI: 10.1016/J.Fluid.2009.04.022 |
0.498 |
|
| 2009 |
Esteves IA, Cruz FJ, Müller EA, Agnihotri S, Mota JP. Determination of the surface area and porosity of carbon nanotube bundles from a Langmuirian analysis of sub- and supercritical adsorption data Carbon. 47: 948-956. DOI: 10.1016/J.Carbon.2008.11.044 |
0.323 |
|
| 2009 |
Cruz FJAL, Müller EA. Behavior of ethylene and ethane within single-walled carbon nanotubes. 1-Adsorption and equilibrium properties Adsorption. 15: 1-12. DOI: 10.1007/S10450-009-9154-0 |
0.367 |
|
| 2009 |
Cruz FJAL, Müller EA. Behavior of ethylene and ethane within single-walled carbon nanotubes, 2: dynamical properties Adsorption. 15: 13-22. DOI: 10.1007/S10450-008-9148-3 |
0.385 |
|
| 2008 |
Müller EA. Staggered alignment of quadrupolar molecules inside carbon nanotubes. The Journal of Physical Chemistry. B. 112: 8999-9005. PMID 18605687 DOI: 10.1021/Jp802593W |
0.333 |
|
| 2008 |
Salih A, Müller EA. Determination of adsorptive and diffusive properties of carbon dioxide – methane – water in coal-like structures using molecular simulations Nature Precedings. 3: 1-1. DOI: 10.1038/Npre.2008.2625.1 |
0.337 |
|
| 2007 |
Rull LF, Romero-Enrique JM, Müller EA. Observation of Surface Nematization at the Solid−Liquid Crystal Interface via Molecular Simulation† The Journal of Physical Chemistry C. 111: 15998-16005. DOI: 10.1021/Jp0738560 |
0.41 |
|
| 2006 |
Carnahan NF, Müller EA. Shape factors in equations of state. Part II. Repulsion phenomena in multicomponent chain fluids. Physical Chemistry Chemical Physics : Pccp. 8: 2619-23. PMID 16738715 DOI: 10.1039/B602259F |
0.38 |
|
| 2006 |
Aguilera-Mercado B, Herdes C, Murgich J, Müller EA. Mesoscopic Simulation of Aggregation of Asphaltene and Resin Molecules in Crude Oils Energy & Fuels. 20: 327-338. DOI: 10.1021/Ef050272T |
0.346 |
|
| 2005 |
Müller EA. Adsorption of super greenhouse gases on microporous carbons. Environmental Science & Technology. 39: 8736-41. PMID 16323770 DOI: 10.1021/Es050587N |
0.355 |
|
| 2005 |
Curbelo S, Müller EA. Modelling of Ethane/Ethylene Separation Using Microporous Adsorption Science & Technology. 23: 855-865. DOI: 10.1260/026361705777641972 |
0.383 |
|
| 2005 |
Martínez-Veracoechea F, Müller EA. Temperature-quench Molecular Dynamics Simulations for Fluid Phase Equilibria Molecular Simulation. 31: 33-43. DOI: 10.1080/08927020412331298991 |
0.46 |
|
| 2003 |
Müller EA, Rodríguez-Ponce† I, Oualid A, Romero-Enrique JM, Rull LF. Wetting of Planar Surfaces by a Gay-Berne Liquid Crystal Molecular Simulation. 29: 385-391. DOI: 10.1080/0892702031000117162 |
0.397 |
|
| 2003 |
Albo S, Müller EA. On the Calculation of Supercritical Fluid−Solid Equilibria by Molecular Simulation The Journal of Physical Chemistry B. 107: 1672-1678. DOI: 10.1021/Jp026894M |
0.479 |
|
| 2003 |
Müller EA, Gelb LD. Molecular modeling of fluid-phase equilibria using an isotropic multipolar potential Industrial and Engineering Chemistry Research. 42: 4123-4131. DOI: 10.1021/Ie030033Y |
0.706 |
|
| 2002 |
SANTISO E, MÜLLER EA. Dense packing of binary and polydisperse hard spheres Molecular Physics. 100: 2461-2469. DOI: 10.1080/00268970210125313 |
0.656 |
|
| 2002 |
Gelb LD, Müller EA. Location of phase equilibria by temperature-quench molecular dynamics simulations Fluid Phase Equilibria. 203: 1-14. DOI: 10.1016/S0378-3812(02)00174-7 |
0.68 |
|
| 2001 |
Müller EA, Gubbins KE. Molecular-based equations of state for associating fluids: A review of SAFT and related approaches Industrial and Engineering Chemistry Research. 40: 2193-2211. DOI: 10.1021/Ie000773W |
0.577 |
|
| 1999 |
Yelash LV, Kraska T, Müller EA, Carnahan NF. Simplified equation of state for non-spherical hard particles: An optimized shape factor approach Physical Chemistry Chemical Physics. 1: 4919-4924. DOI: 10.1039/A904752B |
0.359 |
|
| 1999 |
Carnahan NF, Müller EA, Pikunic J. Shape factors and interaction parameters in equations of state Part I. Repulsion phenomena in rigid particle systems Physical Chemistry Chemical Physics. 1: 4259-4266. DOI: 10.1039/A903338F |
0.337 |
|
| 1999 |
Colina CM, Müller EA. Molecular simulation of Joule-Thomson inversion curves International Journal of Thermophysics. 20: 229-236. DOI: 10.1023/A:1021402902877 |
0.674 |
|
| 1999 |
Chacı́n A, Vázquez J, Müller E. Molecular simulation of the Joule–Thomson inversion curve of carbon dioxide Fluid Phase Equilibria. 165: 147-155. DOI: 10.1016/S0378-3812(99)00264-2 |
0.397 |
|
| 1998 |
Ledanois JM, Müller EA, Colina CM, Gonzâlez-Mendizabal D, Santos JW, Olivera-Fuentes C. Correlations for direct calculation of vapor pressures from cubic equations of state Industrial and Engineering Chemistry Research. 37: 1673-1678. DOI: 10.1021/Ie970651C |
0.622 |
|
| 1998 |
Müller EA, Gubbins KE. Molecular simulation study of hydrophilic and hydrophobic behavior of activated carbon surfaces Carbon. 36: 1433-1438. DOI: 10.1016/S0008-6223(98)00135-3 |
0.546 |
|
| 1997 |
Colina C, Müller EA. Joule-Thomson Inversion Curves by Molecular Simulation Molecular Simulation. 19: 237-246. DOI: 10.1080/08927029708024153 |
0.673 |
|
| 1996 |
Müller EA, Rull LF, Vega LF, Gubbins KE. Adsorption of Water on Activated Carbons: A Molecular Simulation Study The Journal of Physical Chemistry. 100: 1189-1196. DOI: 10.1021/Jp952233W |
0.535 |
|
| 1995 |
Vega LF, Muller EA, Rull LF, Gubbins KE. Mixtures of Associating and Non-Associating Chains on Activated Surfaces: A Monte Carlo Approach Molecular Simulation. 15: 141-154. DOI: 10.1080/08927029508024051 |
0.558 |
|
| 1995 |
Müller EA, Vega LF, Gubbins KE, Rull LF. Adsorption isotherms of associating chain molecules from monte carlo simulations Molecular Physics. 85: 9-21. DOI: 10.1080/00268979500100901 |
0.568 |
|
| 1995 |
Müller EA, Gubbins KE, Tsangaris DM, Pablo JJd. Comment on the accuracy of Wertheim’s theory of associating fluids Journal of Chemical Physics. 103: 3868-3869. DOI: 10.1063/1.470036 |
0.534 |
|
| 1995 |
Müller EA, Vega LF, Gubbin KE. Molecular simulation and theory of associating chain molecules International Journal of Thermophysics. 16: 705-713. DOI: 10.1007/Bf01438855 |
0.422 |
|
| 1994 |
Koh CA, Muller EA, Zollweg JA, Gubbins KE, Savidge JL. Spectroscopic data on the kinetics of hydrate formation and decomposition Annals of the New York Academy of Sciences. 715: 561-563. DOI: 10.1111/J.1749-6632.1994.Tb38887.X |
0.657 |
|
| 1994 |
Müller EA, Vega LF, Gubbins KE. Theory and simulation of associating fluids: Lennard-jones chains with association sites Molecular Physics. 83: 1209-1222. DOI: 10.1080/00268979400101881 |
0.566 |
|
| 1993 |
Müller EA, Gubbins KE. Simulation of hard triatomic and tetratomic molecules a test of associating fluid theories Molecular Physics. 80: 957-976. DOI: 10.1080/00268979300102791 |
0.575 |
|
| 1993 |
Müller EA, Gubbins KE. Triplet correlation function for hard sphere systems Molecular Physics. 80: 91-101. DOI: 10.1080/00268979300102081 |
0.5 |
|
| 1990 |
Müller EA, Estévez L. Mixing expansivities and Grashof numbers in supercritical fluids using cubic equations-of-state The Journal of Supercritical Fluids. 3: 136-142. DOI: 10.1016/0896-8446(90)90038-N |
0.357 |
|
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