Publications
201 results found
Zhang Y, Lervik A, Seddon J, et al., 2015, A coarse-grained molecular dynamics investigation of the phase behavior of DPPC/cholesterol mixtures, CHEMISTRY AND PHYSICS OF LIPIDS, Vol: 185, Pages: 88-98, ISSN: 0009-3084
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- Citations: 26
Reguera J, Ponomarev E, Geue T, et al., 2015, Contact angle and adsorption energies of nanoparticles at the air-liquid interface determined by neutron reflectivity and molecular dynamics, NANOSCALE, Vol: 7, Pages: 5665-5673, ISSN: 2040-3364
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- Citations: 47
Sun Y, Scarabelli L, Kotov N, et al., 2015, Field-assisted self-assembly process: general discussion, FARADAY DISCUSSIONS, Vol: 181, Pages: 463-479, ISSN: 1359-6640
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- Citations: 1
Lin X-M, Sun Y, Shevchenko EV, et al., 2015, Highlights of the Faraday Discussion on Nanoparticle Synthesis and Assembly, Argonne, USA, April 2015, CHEMICAL COMMUNICATIONS, Vol: 51, Pages: 13725-13730, ISSN: 1359-7345
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- Citations: 2
Crick CR, Albella P, Ng B, et al., 2014, Precise Attolitre Temperature Control of Nanopore Sensors using a Nanoplasmonic Bullseye, Nano Letters, Vol: 15, Pages: 553-559, ISSN: 1530-6992
Targeted temperature control in nanopores isgreatly important in further understanding biological molecules.Such control would extend the range of examinablemolecules and facilitate advanced analysis, including thecharacterization of temperature-dependent molecule conformations.The work presented within details well-definedplasmonic gold bullseye and silicon nitride nanoporemembranes. The bullseye nanoantennae are designed andoptimized using simulations and theoretical calculations forinteraction with 632.8 nm laser light. Laser heating wasmonitored experimentally through nanopore conductancemeasurements. The precise heating of nanopores is demonstratedwhile minimizing the accumulation of heat in the surrounding membrane material
Daub CD, Astrand P-O, Bresme F, 2014, Thermo-molecular orientation effects in fluids of dipolar dumbbells, Physical Chemistry Chemical Physics, Vol: 16, Pages: 22097-22106, ISSN: 1463-9084
We use molecular dynamics simulations in applied thermal gradients to study thermomolecular orientation (TMO) of size-asymmetric dipolar dumbbells with different molecular dipole moments. We find that the direction of the TMO is the same as in apolar dumbbells of the same size, i.e. the smaller atom in the dumbbell tends to orient towards the colder temperature. The ratio of the electrical polarization to the magnitude of the thermal gradient does not vary much with the magnitude of the molecular dipole moment. We also investigate a novel second order TMO that persists even in size-symmetric dipolar dumbbells where molecules have a slight tendency to orient perpendicular to the gradient except very close to the hot region, where (anti-)parallel orientations are preferred. Finally, we investigate rotational correlation functions and characteristic rotational times in these systems in an attempt to model possible spectroscopic signatures of TMO in experiments. Although we cannot detect any difference in integrated rotational times between equilibrium simulations and simulations in a thermal gradient, more careful modelling of the anisotropic rotational dynamics in the thermal gradient may be more successful.
Davies GB, Krueger T, Coveney PV, et al., 2014, Assembling ellipsoidal particles at fluid interfaces using switchable dipolar capillary interactions, Advanced Materials, Vol: 26, Pages: 6715-6719, ISSN: 0935-9648
How to dynamically tune an assembly of anisotropic colloidal particles adsorbed at fluid‐fluid interfaces using dipolar capillary interactions is demonstrated. A previously discovered first‐order phase transition is exploited and it is shown how to spontaneously turn off these dipolar capillary interactions by exceeding a critical field strength, providing unprecedented control of the bottom‐up fabrication of soft materials.
Daub CD, Astrand P-O, Osterberg UL, et al., 2014, Molecular reorientation in fluids resulting from thermal gradients, 248th National Meeting of the American-Chemical-Society (ACS), Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727
Bresme F, Biddle JW, Sengers JV, et al., 2014, Communication: Minimum in the thermal conductivity of supercooled water: A computer simulation study, JOURNAL OF CHEMICAL PHYSICS, Vol: 140, ISSN: 0021-9606
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- Citations: 18
Bresme F, Armstrong J, 2014, Note: Local thermal conductivities from boundary driven non-equilibrium molecular dynamics simulations, JOURNAL OF CHEMICAL PHYSICS, Vol: 140, ISSN: 0021-9606
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- Citations: 20
Armstrong J, Bresme F, 2014, Thermal conductivity of highly asymmetric binary mixtures: how important are heat/mass coupling effects?, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 16, Pages: 12307-12316, ISSN: 1463-9076
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- Citations: 15
Lervik A, Bresme F, 2014, Sorting particles with nanoscale thermophoretic devices: how efficient is it?, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 16, Pages: 13279-13286, ISSN: 1463-9076
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- Citations: 14
Davies GB, Krueger T, Coveney PV, et al., 2014, Interface deformations affect the orientation transition of magnetic ellipsoidal particles adsorbed at fluid-fluid interfaces, SOFT MATTER, Vol: 10, Pages: 6742-6748, ISSN: 1744-683X
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- Citations: 32
Armstrong J, Lervik A, Bresme F, 2013, Enhancement of the Thermal. Polarization of Water via Heat Flux and Dipole Moment Dynamic Correlations, JOURNAL OF PHYSICAL CHEMISTRY B, Vol: 117, Pages: 14817-14826, ISSN: 1520-6106
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- Citations: 13
Tarazona P, Chacon E, Bresme F, 2013, Thermal fluctuations and bending rigidity of bilayer membranes, JOURNAL OF CHEMICAL PHYSICS, Vol: 139, ISSN: 0021-9606
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- Citations: 30
Bresme F, Romer F, 2013, Heat transport in liquid water at extreme pressures: A non equilibrium molecular dynamics study, JOURNAL OF MOLECULAR LIQUIDS, Vol: 185, Pages: 1-7, ISSN: 0167-7322
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- Citations: 8
Roemer F, Wang Z, Wiegand S, et al., 2013, Alkali Halide Solutions under Thermal Gradients: Soret Coefficients and Heat Transfer Mechanisms, JOURNAL OF PHYSICAL CHEMISTRY B, Vol: 117, Pages: 8209-8222, ISSN: 1520-6106
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- Citations: 46
Armstrong JA, Bresme F, 2013, Water polarization induced by thermal gradients: The extended simple point charge model (SPC/E), JOURNAL OF CHEMICAL PHYSICS, Vol: 139, ISSN: 0021-9606
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- Citations: 22
McCaughan J, Iglauer S, Bresme F, 2013, Molecular dynamics simulation of water/CO<sub>2</sub>-quartz interfacial properties: application to subsurface gas injection, International Conference on Greenhouse Gas Technologies (GHGT), Publisher: ELSEVIER SCIENCE BV, Pages: 5387-5402, ISSN: 1876-6102
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- Citations: 56
Serapian SA, Bearpark MJ, Bresme F, 2013, The shape of Au<sub>8</sub>: gold leaf or gold nugget?, NANOSCALE, Vol: 5, Pages: 6445-6457, ISSN: 2040-3364
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- Citations: 42
Roemer F, Bresme F, 2012, Heat conduction and thermomolecular orientation in diatomic fluids: a non-equilibrium molecular dynamics study, MOLECULAR SIMULATION, Vol: 38, Pages: 1198-1208, ISSN: 0892-7022
Iglauer S, Mathew MS, Bresme F, 2012, Molecular dynamics computations of brine-CO<sub>2</sub> interfacial tensions and brine-CO<sub>2</sub>-quartz contact angles and their effects on structural and residual trapping mechanisms in carbon geo-sequestration, JOURNAL OF COLLOID AND INTERFACE SCIENCE, Vol: 386, Pages: 405-414, ISSN: 0021-9797
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- Citations: 157
Bresme F, Chacon E, Tarazona P, et al., 2012, The structure of ionic aqueous solutions at interfaces: An intrinsic structure analysis, JOURNAL OF CHEMICAL PHYSICS, Vol: 137, ISSN: 0021-9606
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- Citations: 34
Lervik A, Bresme F, Kjelstrup S, et al., 2012, On the Thermodynamic Efficiency of Ca<SUP>2+</SUP>-ATPase Molecular Machines, BIOPHYSICAL JOURNAL, Vol: 103, Pages: 1218-1226, ISSN: 0006-3495
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- Citations: 16
Tarazona P, Chacon E, Bresme F, 2012, Intrinsic profiles and the structure of liquid surfaces, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 24, ISSN: 0953-8984
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- Citations: 26
Römer F, Bresme F, 2012, Heat conduction and thermo-molecular orientation in diatomic fluids: a non equilibrium molecular dynamics study., Molecular Simulation
Römer F, Bresme F, Muscatello J, et al., 2012, Thermomolecular Orientation of Nonpolar Fluids, Phys. Rev. Lett., Vol: 108, Pages: 105901-105901
Tarazona P, Martinez H, Chacon E, et al., 2012, Newton black films as wetting systems, PHYSICAL REVIEW B, Vol: 85, ISSN: 1098-0121
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- Citations: 11
Lervik A, Bresme F, Kjelstrup S, 2012, Molecular dynamics simulations of the Ca<SUP>2+</SUP>-pump: a structural analysis, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 14, Pages: 3543-3553, ISSN: 1463-9076
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- Citations: 12
Römer F, Lervik A, Bresme F, 2012, Non equilibrium molecular dynamics simulations of the thermal conductivity of water: a systematic investigation of the SPC/E and TIP4P/2005 models., Journal of Chemical Physics, Vol: 137, Pages: 074503-074503, ISSN: 0021-9606
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