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Items: 1 to 20 of 40

1.

Molecular Simulation of the Adsorption and Diffusion in Cylindrical Nanopores: Effect of Shape and Fluid⁻Solid Interactions.

Cárdenas H, Müller EA.

Molecules. 2019 Feb 9;24(3). pii: E608. doi: 10.3390/molecules24030608.

2.

Aggregation Behavior of Model Asphaltenes Revealed from Large-Scale Coarse-Grained Molecular Simulations.

Jiménez-Serratos G, Totton TS, Jackson G, Müller EA.

J Phys Chem B. 2019 Mar 14;123(10):2380-2396. doi: 10.1021/acs.jpcb.8b12295. Epub 2019 Mar 4.

PMID:
30735393
3.

SAFT-γ Force Field for the Simulation of Molecular Fluids. 5. Hetero-Group Coarse-Grained Models of Linear Alkanes and the Importance of Intramolecular Interactions.

Rahman S, Lobanova O, Jiménez-Serratos G, Braga C, Raptis V, Müller EA, Jackson G, Avendaño C, Galindo A.

J Phys Chem B. 2018 Oct 4;122(39):9161-9177. doi: 10.1021/acs.jpcb.8b04095. Epub 2018 Sep 24.

PMID:
30179489
4.

Bulk viscosity of molecular fluids.

Jaeger F, Matar OK, Müller EA.

J Chem Phys. 2018 May 7;148(17):174504. doi: 10.1063/1.5022752.

5.

Demixing, surface nematization, and competing adsorption in binary mixtures of hard rods and hard spheres under confinement.

Wu L, Malijevský A, Avendaño C, Müller EA, Jackson G.

J Chem Phys. 2018 Apr 28;148(16):164701. doi: 10.1063/1.5020002.

6.

Extension of the SAFT-VR Mie EoS To Model Homonuclear Rings and Its Parametrization Based on the Principle of Corresponding States.

Müller EA, Mejía A.

Langmuir. 2017 Oct 24;33(42):11518-11529. doi: 10.1021/acs.langmuir.7b00976. Epub 2017 Jun 28.

7.

Physical insights into the blood-brain barrier translocation mechanisms.

Theodorakis PE, Müller EA, Craster RV, Matar OK.

Phys Biol. 2017 Jun 6;14(4):041001. doi: 10.1088/1478-3975/aa708a. Review.

8.

Bottled SAFT: A Web App Providing SAFT-γ Mie Force Field Parameters for Thousands of Molecular Fluids.

Ervik Å, Mejía A, Müller EA.

J Chem Inf Model. 2016 Sep 26;56(9):1609-14. doi: 10.1021/acs.jcim.6b00149. Epub 2016 Aug 31.

9.

Assembly of porous smectic structures formed from interlocking high-symmetry planar nanorings.

Avendaño C, Jackson G, Müller EA, Escobedo FA.

Proc Natl Acad Sci U S A. 2016 Aug 30;113(35):9699-703. doi: 10.1073/pnas.1604717113. Epub 2016 Aug 18.

10.

Optimizing Water Transport through Graphene-Based Membranes: Insights from Nonequilibrium Molecular Dynamics.

Muscatello J, Jaeger F, Matar OK, Müller EA.

ACS Appl Mater Interfaces. 2016 May 18;8(19):12330-6. doi: 10.1021/acsami.5b12112. Epub 2016 May 4.

11.

Nonequilibrium study of the intrinsic free-energy profile across a liquid-vapour interface.

Braga C, Muscatello J, Lau G, Müller EA, Jackson G.

J Chem Phys. 2016 Jan 28;144(4):044703. doi: 10.1063/1.4940137.

12.

Water droplet excess free energy determined by cluster mitosis using guided molecular dynamics.

Lau GV, Hunt PA, Müller EA, Jackson G, Ford IJ.

J Chem Phys. 2015 Dec 28;143(24):244709. doi: 10.1063/1.4935198.

13.

Publisher's Note: "Orientational ordering and phase behaviour of binary mixtures of hard spheres and hard spherocylinders" [J. Chem. Phys. 143, 044906 (2015)].

Wu L, Malijevský A, Jackson G, Müller EA, Avendaño C.

J Chem Phys. 2015 Nov 14;143(18):189904. doi: 10.1063/1.4935131. No abstract available.

PMID:
26567693
14.

Modelling the superspreading of surfactant-laden droplets with computer simulation.

Theodorakis PE, Müller EA, Craster RV, Matar OK.

Soft Matter. 2015 Dec 28;11(48):9254-61. doi: 10.1039/c5sm02090e.

15.

Orientational ordering and phase behaviour of binary mixtures of hard spheres and hard spherocylinders.

Wu L, Malijevský A, Jackson G, Müller EA, Avendaño C.

J Chem Phys. 2015 Jul 28;143(4):044906. doi: 10.1063/1.4923291. Erratum in: J Chem Phys. 2015 Nov 14;143(18):189904.

16.

Surface thermodynamics of planar, cylindrical, and spherical vapour-liquid interfaces of water.

Lau GV, Ford IJ, Hunt PA, Müller EA, Jackson G.

J Chem Phys. 2015 Mar 21;142(11):114701. doi: 10.1063/1.4913371.

17.

In Silico Determination of Gas Permeabilities by Non-Equilibrium Molecular Dynamics: CO2 and He through PIM-1.

Frentrup H, Hart KE, Colina CM, Müller EA.

Membranes (Basel). 2015 Mar 10;5(1):99-119. doi: 10.3390/membranes5010099.

18.

Superspreading: mechanisms and molecular design.

Theodorakis PE, Müller EA, Craster RV, Matar OK.

Langmuir. 2015 Mar 3;31(8):2304-9. doi: 10.1021/la5044798. Epub 2015 Feb 18.

19.

Modelling the interfacial behaviour of dilute light-switching surfactant solutions.

Herdes C, Santiso EE, James C, Eastoe J, Müller EA.

J Colloid Interface Sci. 2015 May 1;445:16-23. doi: 10.1016/j.jcis.2014.12.040. Epub 2014 Dec 26.

20.

Nonequilibrium molecular dynamics simulation of diffusion at the liquid-liquid interface.

Braga C, Galindo A, Müller EA.

J Chem Phys. 2014 Oct 21;141(15):154101. doi: 10.1063/1.4897159.

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