The Experts below are selected from a list of 93 Experts worldwide ranked by ideXlab platform
Odile R. Smits - One of the best experts on this subject based on the ideXlab platform.
-
the lennard jones potential revisited analytical expressions for vibrational effects in cubic and hexagonal Close Packed Lattices
Journal of Physical Chemistry A, 2021Co-Authors: Peter Schwerdtfeger, Antony Burrows, Odile R. SmitsAbstract:Analytical formulas are derived for the zero-point vibrational energy and anharmonicity corrections of the cohesive energy and the mode Gruneisen parameter within the Einstein model for the cubic Lattices (sc, bcc, and fcc) and for the hexagonal Close-Packed structure. This extends the work done by Lennard-Jones and Ingham in 1924, Corner in 1939, and Wallace in 1965. The formulas are based on the description of two-body energy contributions by an inverse power expansion (extended Lennard-Jones potential). These make use of three-dimensional lattice sums, which can be transformed to fast converging series and accurately determined by various expansion techniques. We apply these new lattice sum expressions to the rare gas solids and discuss associated critical points. The derived formulas give qualitative but nevertheless deep insight into vibrational effects in solids from the lightest (helium) to the heaviest rare gas element (oganesson), both presenting special cases because of strong quantum effects for the former and strong relativistic effects for the latter.
-
The Lennard Jones Potential Revisited -- Analytical Expressions for Vibrational Effects in Cubic and Hexagonal Close-Packed Lattices.
arXiv: Materials Science, 2020Co-Authors: Peter Schwerdtfeger, Antony Burrows, Odile R. SmitsAbstract:Analytical formulae are derived for the zero-point vibrational energy and anharmonicity corrections of the cohesive energy and the mode Gruneisen parameter within the Einstein model for the cubic Lattices (sc, bcc and fcc) and for the hexagonal Close-Packed structure. This extends the work done by Lennard Jones and Ingham in 1924, Corner in 1939 and Wallace in 1965. The formulae are based on the description of two-body energy contributions by an inverse power expansion (extended Lennard-Jones potential). These make use of three-dimensional lattice sums, which can be transformed to fast converging series and accurately determined by various expansion techniques. We apply these new lattice sum expressions to the rare gas solids and discuss associated critical points. The derived formulae give qualitative but nevertheless deep insight into vibrational effects in solids from the lightest (helium) to the heaviest rare gas element (oganesson), both presenting special cases because of strong quantum effects for the former and strong relativistic effects for the latter.
Peter Schwerdtfeger - One of the best experts on this subject based on the ideXlab platform.
-
the lennard jones potential revisited analytical expressions for vibrational effects in cubic and hexagonal Close Packed Lattices
Journal of Physical Chemistry A, 2021Co-Authors: Peter Schwerdtfeger, Antony Burrows, Odile R. SmitsAbstract:Analytical formulas are derived for the zero-point vibrational energy and anharmonicity corrections of the cohesive energy and the mode Gruneisen parameter within the Einstein model for the cubic Lattices (sc, bcc, and fcc) and for the hexagonal Close-Packed structure. This extends the work done by Lennard-Jones and Ingham in 1924, Corner in 1939, and Wallace in 1965. The formulas are based on the description of two-body energy contributions by an inverse power expansion (extended Lennard-Jones potential). These make use of three-dimensional lattice sums, which can be transformed to fast converging series and accurately determined by various expansion techniques. We apply these new lattice sum expressions to the rare gas solids and discuss associated critical points. The derived formulas give qualitative but nevertheless deep insight into vibrational effects in solids from the lightest (helium) to the heaviest rare gas element (oganesson), both presenting special cases because of strong quantum effects for the former and strong relativistic effects for the latter.
-
The Lennard Jones Potential Revisited -- Analytical Expressions for Vibrational Effects in Cubic and Hexagonal Close-Packed Lattices.
arXiv: Materials Science, 2020Co-Authors: Peter Schwerdtfeger, Antony Burrows, Odile R. SmitsAbstract:Analytical formulae are derived for the zero-point vibrational energy and anharmonicity corrections of the cohesive energy and the mode Gruneisen parameter within the Einstein model for the cubic Lattices (sc, bcc and fcc) and for the hexagonal Close-Packed structure. This extends the work done by Lennard Jones and Ingham in 1924, Corner in 1939 and Wallace in 1965. The formulae are based on the description of two-body energy contributions by an inverse power expansion (extended Lennard-Jones potential). These make use of three-dimensional lattice sums, which can be transformed to fast converging series and accurately determined by various expansion techniques. We apply these new lattice sum expressions to the rare gas solids and discuss associated critical points. The derived formulae give qualitative but nevertheless deep insight into vibrational effects in solids from the lightest (helium) to the heaviest rare gas element (oganesson), both presenting special cases because of strong quantum effects for the former and strong relativistic effects for the latter.
Marcin Fialkowski - One of the best experts on this subject based on the ideXlab platform.
-
autonomous self assembly of ionic nanoparticles into hexagonally Close Packed Lattices at a planar oil water interface
Chemistry: A European Journal, 2012Co-Authors: Volodymyr Sashuk, Tomasz Wojciechowski, Ewa Gorecka, Robert Holyst, Marcin FialkowskiAbstract:Let's get charged! Positively charged nanoparticles (NPs) spontaneously self-assemble into hexagonally Close-Packed Lattices at a planar CH(2)Cl(2)-water interface. The self-assembly process is fully autonomous and occurs without any external manipulation.
Antony Burrows - One of the best experts on this subject based on the ideXlab platform.
-
the lennard jones potential revisited analytical expressions for vibrational effects in cubic and hexagonal Close Packed Lattices
Journal of Physical Chemistry A, 2021Co-Authors: Peter Schwerdtfeger, Antony Burrows, Odile R. SmitsAbstract:Analytical formulas are derived for the zero-point vibrational energy and anharmonicity corrections of the cohesive energy and the mode Gruneisen parameter within the Einstein model for the cubic Lattices (sc, bcc, and fcc) and for the hexagonal Close-Packed structure. This extends the work done by Lennard-Jones and Ingham in 1924, Corner in 1939, and Wallace in 1965. The formulas are based on the description of two-body energy contributions by an inverse power expansion (extended Lennard-Jones potential). These make use of three-dimensional lattice sums, which can be transformed to fast converging series and accurately determined by various expansion techniques. We apply these new lattice sum expressions to the rare gas solids and discuss associated critical points. The derived formulas give qualitative but nevertheless deep insight into vibrational effects in solids from the lightest (helium) to the heaviest rare gas element (oganesson), both presenting special cases because of strong quantum effects for the former and strong relativistic effects for the latter.
-
The Lennard Jones Potential Revisited -- Analytical Expressions for Vibrational Effects in Cubic and Hexagonal Close-Packed Lattices.
arXiv: Materials Science, 2020Co-Authors: Peter Schwerdtfeger, Antony Burrows, Odile R. SmitsAbstract:Analytical formulae are derived for the zero-point vibrational energy and anharmonicity corrections of the cohesive energy and the mode Gruneisen parameter within the Einstein model for the cubic Lattices (sc, bcc and fcc) and for the hexagonal Close-Packed structure. This extends the work done by Lennard Jones and Ingham in 1924, Corner in 1939 and Wallace in 1965. The formulae are based on the description of two-body energy contributions by an inverse power expansion (extended Lennard-Jones potential). These make use of three-dimensional lattice sums, which can be transformed to fast converging series and accurately determined by various expansion techniques. We apply these new lattice sum expressions to the rare gas solids and discuss associated critical points. The derived formulae give qualitative but nevertheless deep insight into vibrational effects in solids from the lightest (helium) to the heaviest rare gas element (oganesson), both presenting special cases because of strong quantum effects for the former and strong relativistic effects for the latter.
Volodymyr Sashuk - One of the best experts on this subject based on the ideXlab platform.
-
autonomous self assembly of ionic nanoparticles into hexagonally Close Packed Lattices at a planar oil water interface
Chemistry: A European Journal, 2012Co-Authors: Volodymyr Sashuk, Tomasz Wojciechowski, Ewa Gorecka, Robert Holyst, Marcin FialkowskiAbstract:Let's get charged! Positively charged nanoparticles (NPs) spontaneously self-assemble into hexagonally Close-Packed Lattices at a planar CH(2)Cl(2)-water interface. The self-assembly process is fully autonomous and occurs without any external manipulation.
-
Autonomous Self‐Assembly of Ionic Nanoparticles into Hexagonally Close‐Packed Lattices at a Planar Oil–Water Interface
Chemistry (Weinheim an der Bergstrasse Germany), 2012Co-Authors: Volodymyr Sashuk, Robert Hołyst, Tomasz Wojciechowski, Ewa Gorecka, Marcin FiałkowskiAbstract:Let's get charged! Positively charged nanoparticles (NPs) spontaneously self-assemble into hexagonally Close-Packed Lattices at a planar CH(2)Cl(2)-water interface. The self-assembly process is fully autonomous and occurs without any external manipulation.