The Experts below are selected from a list of 85932 Experts worldwide ranked by ideXlab platform
Ludger Weber - One of the best experts on this subject based on the ideXlab platform.
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Qualitative link between Work of Adhesion and thermal conductance of metal/diamond interfaces
Journal of Applied Physics, 2014Co-Authors: Christian Monachon, Georg Schusteritsch, Efthimios Kaxiras, Ludger WeberAbstract:We report Time-Domain ThermoReflectance experiments measuring the Thermal Boundary Conductance (TBC) of interfaces between diamond and metal surfaces, based on samples consisting of [111]-oriented diamond substrates with hydrogen or with sp2 carbon surface terminations created using plasma treatments. In a concurrent theoretical study, we calculate the Work of Adhesion between Ni, Cu, and diamond interfaces with (111) surface orientation, with or without hydrogen termination of the diamond surface, using first-principles electronic structure calculations based on density functional theory (DFT). We find a positive correlation between the calculated Work of Adhesion and the measured conductance of these interfaces, suggesting that DFT could be used as a screening tool to identify metal/dielectric systems with high TBC. We also explain the negative effect of hydrogen on the thermal conductance of metal/diamond interfaces.
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qualitative link between Work of Adhesion and thermal conductance of metal diamond interfaces
Journal of Applied Physics, 2014Co-Authors: Christian Monachon, Georg Schusteritsch, Efthimios Kaxiras, Ludger WeberAbstract:We report Time-Domain ThermoReflectance experiments measuring the Thermal Boundary Conductance (TBC) of interfaces between diamond and metal surfaces, based on samples consisting of [111]-oriented diamond substrates with hydrogen or with sp2 carbon surface terminations created using plasma treatments. In a concurrent theoretical study, we calculate the Work of Adhesion between Ni, Cu, and diamond interfaces with (111) surface orientation, with or without hydrogen termination of the diamond surface, using first-principles electronic structure calculations based on density functional theory (DFT). We find a positive correlation between the calculated Work of Adhesion and the measured conductance of these interfaces, suggesting that DFT could be used as a screening tool to identify metal/dielectric systems with high TBC. We also explain the negative effect of hydrogen on the thermal conductance of metal/diamond interfaces.
Rafael Tadmor - One of the best experts on this subject based on the ideXlab platform.
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Reply to Comment on “Solid–Liquid Work of Adhesion”
Langmuir : the ACS journal of surfaces and colloids, 2017Co-Authors: Semih Gulec, Ratul Das, Sakshi B. Yadav, Rafael TadmorAbstract:Extrand’s interpretation in his “Comment on “Solid-Liquid Work of Adhesion” by Tadmor and CoWorkers” may lead to an important discussion and physical understanding of the problem. Below, we compare the two approaches and elucidate the differences to put them in the right perspective.
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reply to comment on solid liquid Work of Adhesion
Langmuir, 2017Co-Authors: Semih Gulec, Ratul Das, Sakshi B. Yadav, Rafael TadmorAbstract:Extrand’s interpretation in his “Comment on “Solid-Liquid Work of Adhesion” by Tadmor and CoWorkers” may lead to an important discussion and physical understanding of the problem. Below, we compare the two approaches and elucidate the differences to put them in the right perspective.
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Solid–Liquid Work of Adhesion
Langmuir : the ACS journal of surfaces and colloids, 2017Co-Authors: Rafael Tadmor, Ratul Das, Semih Gulec, Jie Liu, Hartmann E. N’guessan, Meet Shah, Priyanka S. Wasnik, Sakshi B. YadavAbstract:We establish a tool for direct measurements of the Work needed to separate a liquid from a solid. This method mimics a pendant drop that is subjected to a gravitational force that is slowly increasing until the solid–liquid contact area starts to shrink spontaneously. The Work of separation is then calculated in analogy to Tate’s law. The values obtained for the Work of separation are independent of drop size and are in agreement with Dupre’s theory, showing that they are equal to the Work of Adhesion.
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solid liquid Work of Adhesion
Langmuir, 2017Co-Authors: Rafael Tadmor, Ratul Das, Semih Gulec, Jie Liu, Meet Shah, Priyanka S. Wasnik, Hartmann E Nguessan, Sakshi B. YadavAbstract:We establish a tool for direct measurements of the Work needed to separate a liquid from a solid. This method mimics a pendant drop that is subjected to a gravitational force that is slowly increasing until the solid–liquid contact area starts to shrink spontaneously. The Work of separation is then calculated in analogy to Tate’s law. The values obtained for the Work of separation are independent of drop size and are in agreement with Dupre’s theory, showing that they are equal to the Work of Adhesion.
Florian Müller-plathe - One of the best experts on this subject based on the ideXlab platform.
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Molecular dynamics analysis of the influence of Coulomb and van der Waals interactions on the Work of Adhesion at the solid-liquid interface.
The Journal of chemical physics, 2018Co-Authors: Donatas Surblys, Frederic Leroy, Yasutaka Yamaguchi, Florian Müller-platheAbstract:We investigated the solid-liquid Work of Adhesion of water on a model silica surface by molecular dynamics simulations, where a methodology previously developed to determine the Work of Adhesion through thermodynamic integration was extended to a system with long-range electrostatic interactions between solid and liquid. In agreement with previous studies, the Work of Adhesion increased when the magnitude of the surface polarity was increased. On the other hand, we found that when comparing two systems with and without solid-liquid electrostatic interactions, which were set to have approximately the same total solid-liquid interfacial energy, former had a significantly smaller Work of Adhesion and a broader distribution in the interfacial energies, which has not been previously reported in detail. This was explained by the entropy contribution to the Adhesion free energy; i.e., the former with a broader energy distribution had a larger interfacial entropy than the latter. While the entropy contribution to the Work of Adhesion has already been known, as a Work of Adhesion itself is free energy, these results indicate that, contrary to common belief, wetting behavior such as the contact angle is not only governed by the interfacial energy but also significantly affected by the interfacial entropy. Finally, a new interpretation of interfacial entropy in the context of solid-liquid energy variance was offered, from which a fast way to qualitatively estimate the Work of Adhesion was also presented.
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Dry-Surface Simulation Method for the Determination of the Work of Adhesion of Solid–Liquid Interfaces
Langmuir : the ACS journal of surfaces and colloids, 2015Co-Authors: Frederic Leroy, Florian Müller-platheAbstract:We introduce a methodology, referred to as the dry-surface method, to calculate the Work of Adhesion of heterogeneous solid–liquid interfaces by molecular simulation. This method employs a straightforward thermodynamic integration approach to calculate the Work of Adhesion as the reversible Work to turn off the attractive part of the actual solid–liquid interaction potential. It is formulated in such a way that it may be used either to evaluate the ability of force fields to reproduce reference values of the Work of Adhesion or to optimize force-field parameters with reference values of the Work of Adhesion as target quantities. The methodology is tested in the case of water on a generic model of nonpolar substrates with the structure of gold. It is validated through a quantitative comparison to phantom-wall calculations and against a previous characterization of the thermodynamics of the gold–water interface. It is found that the Work of Adhesion of water on nonpolar substrates is a nonlinear function of...
Sakshi B. Yadav - One of the best experts on this subject based on the ideXlab platform.
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Reply to Comment on “Solid–Liquid Work of Adhesion”
Langmuir : the ACS journal of surfaces and colloids, 2017Co-Authors: Semih Gulec, Ratul Das, Sakshi B. Yadav, Rafael TadmorAbstract:Extrand’s interpretation in his “Comment on “Solid-Liquid Work of Adhesion” by Tadmor and CoWorkers” may lead to an important discussion and physical understanding of the problem. Below, we compare the two approaches and elucidate the differences to put them in the right perspective.
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reply to comment on solid liquid Work of Adhesion
Langmuir, 2017Co-Authors: Semih Gulec, Ratul Das, Sakshi B. Yadav, Rafael TadmorAbstract:Extrand’s interpretation in his “Comment on “Solid-Liquid Work of Adhesion” by Tadmor and CoWorkers” may lead to an important discussion and physical understanding of the problem. Below, we compare the two approaches and elucidate the differences to put them in the right perspective.
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Solid–Liquid Work of Adhesion
Langmuir : the ACS journal of surfaces and colloids, 2017Co-Authors: Rafael Tadmor, Ratul Das, Semih Gulec, Jie Liu, Hartmann E. N’guessan, Meet Shah, Priyanka S. Wasnik, Sakshi B. YadavAbstract:We establish a tool for direct measurements of the Work needed to separate a liquid from a solid. This method mimics a pendant drop that is subjected to a gravitational force that is slowly increasing until the solid–liquid contact area starts to shrink spontaneously. The Work of separation is then calculated in analogy to Tate’s law. The values obtained for the Work of separation are independent of drop size and are in agreement with Dupre’s theory, showing that they are equal to the Work of Adhesion.
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solid liquid Work of Adhesion
Langmuir, 2017Co-Authors: Rafael Tadmor, Ratul Das, Semih Gulec, Jie Liu, Meet Shah, Priyanka S. Wasnik, Hartmann E Nguessan, Sakshi B. YadavAbstract:We establish a tool for direct measurements of the Work needed to separate a liquid from a solid. This method mimics a pendant drop that is subjected to a gravitational force that is slowly increasing until the solid–liquid contact area starts to shrink spontaneously. The Work of separation is then calculated in analogy to Tate’s law. The values obtained for the Work of separation are independent of drop size and are in agreement with Dupre’s theory, showing that they are equal to the Work of Adhesion.
Frederic Leroy - One of the best experts on this subject based on the ideXlab platform.
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Molecular dynamics analysis of the influence of Coulomb and van der Waals interactions on the Work of Adhesion at the solid-liquid interface.
The Journal of chemical physics, 2018Co-Authors: Donatas Surblys, Frederic Leroy, Yasutaka Yamaguchi, Florian Müller-platheAbstract:We investigated the solid-liquid Work of Adhesion of water on a model silica surface by molecular dynamics simulations, where a methodology previously developed to determine the Work of Adhesion through thermodynamic integration was extended to a system with long-range electrostatic interactions between solid and liquid. In agreement with previous studies, the Work of Adhesion increased when the magnitude of the surface polarity was increased. On the other hand, we found that when comparing two systems with and without solid-liquid electrostatic interactions, which were set to have approximately the same total solid-liquid interfacial energy, former had a significantly smaller Work of Adhesion and a broader distribution in the interfacial energies, which has not been previously reported in detail. This was explained by the entropy contribution to the Adhesion free energy; i.e., the former with a broader energy distribution had a larger interfacial entropy than the latter. While the entropy contribution to the Work of Adhesion has already been known, as a Work of Adhesion itself is free energy, these results indicate that, contrary to common belief, wetting behavior such as the contact angle is not only governed by the interfacial energy but also significantly affected by the interfacial entropy. Finally, a new interpretation of interfacial entropy in the context of solid-liquid energy variance was offered, from which a fast way to qualitatively estimate the Work of Adhesion was also presented.
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dry surface simulation method for the determination of the Work of Adhesion of solid liquid interfaces
Langmuir, 2015Co-Authors: Frederic Leroy, Florian MullerplatheAbstract:We introduce a methodology, referred to as the dry-surface method, to calculate the Work of Adhesion of heterogeneous solid–liquid interfaces by molecular simulation. This method employs a straightforward thermodynamic integration approach to calculate the Work of Adhesion as the reversible Work to turn off the attractive part of the actual solid–liquid interaction potential. It is formulated in such a way that it may be used either to evaluate the ability of force fields to reproduce reference values of the Work of Adhesion or to optimize force-field parameters with reference values of the Work of Adhesion as target quantities. The methodology is tested in the case of water on a generic model of nonpolar substrates with the structure of gold. It is validated through a quantitative comparison to phantom-wall calculations and against a previous characterization of the thermodynamics of the gold–water interface. It is found that the Work of Adhesion of water on nonpolar substrates is a nonlinear function of...
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Dry-Surface Simulation Method for the Determination of the Work of Adhesion of Solid–Liquid Interfaces
Langmuir : the ACS journal of surfaces and colloids, 2015Co-Authors: Frederic Leroy, Florian Müller-platheAbstract:We introduce a methodology, referred to as the dry-surface method, to calculate the Work of Adhesion of heterogeneous solid–liquid interfaces by molecular simulation. This method employs a straightforward thermodynamic integration approach to calculate the Work of Adhesion as the reversible Work to turn off the attractive part of the actual solid–liquid interaction potential. It is formulated in such a way that it may be used either to evaluate the ability of force fields to reproduce reference values of the Work of Adhesion or to optimize force-field parameters with reference values of the Work of Adhesion as target quantities. The methodology is tested in the case of water on a generic model of nonpolar substrates with the structure of gold. It is validated through a quantitative comparison to phantom-wall calculations and against a previous characterization of the thermodynamics of the gold–water interface. It is found that the Work of Adhesion of water on nonpolar substrates is a nonlinear function of...
