Molecular dynamics studies of the melting of butane and hexane monolayers adsorbed on the basal‐plane surface of graphite

doi:10.1063/1.465067The effect of molecular steric properties on the melting of quasi‐two‐dimensional solids is investigated by comparing results of molecular dynamics simulations of the melting of butane and hexane monolayers adsorbed on the basal‐plane surface of graphite. These molecules differ only in their length, being members of the n‐alkane series [CH3(CH2)n−2CH3] where n=4 for butane and n=6 for hexane. The simulations employ a skeletal model, which does not include the hydrogen atoms explicitly, to represent the intermolecular and molecule-substrate interactions. Nearest‐neighbor intramolecular bonds are fixed in length, but the molecular flexibility is preserved by allowing the bend and dihedral torsion angles to vary. The simulations show a qualitatively different melting behavior for the butane and hexane monolayers consistent with neutron and x‐ray scattering experiments. The melting of the low‐temperature herringbone (HB) phase of the butane monolayer is abrupt and characterized by a simultaneous breakdown of translational order and the orientational order of the molecules about the surface normal. In contrast, the hexane monolayer exhibits polymorphism in that the solid HB phase transforms to a rectangular‐centered structure with a short coherence length in coexistence with a fluid phase. A significant result of the simulations is that they demonstrate the importance of molecular flexibility on the nature of the melting transition. The formation of gauche molecules is essential for the melting process in the hexane monolayer but unimportant for butane. The effect of molecular length on the qualitative nature of the melting process is discussed for both monolayers.This work was supported by The Danish Natural Science Research Council Grant No. M 11-7015, the U.S. NSF Grants No. DMR-8704938 and No. DMR-9011069,and the Pittsburgh Supercomputing Center Grant No. DMR-880008P

Higher Dimensional Taub-NUTs and Taub-Bolts in Einstein-Maxwell Gravity

We present a class of higher dimensional solutions to Einstein-Maxwell equations in d-dimensions. These solutions are asymptotically locally flat, de-Sitter, or anti-de Sitter space-times. The solutions we obtained depend on two extra parameters other than the mass and the nut charge. These two parameters are the electric charge, q and the electric potential at infinity, V, which has a non-trivial contribution. We Analyze the conditions one can impose to obtain Taub-Nut or Taub-Bolt space-times, including the four-dimensional case. We found that in the nut case these conditions coincide with that coming from the regularity of the one-form potential at the horizon. Furthermore, the mass parameter for the higher dimensional solutions depends on the nut charge and the electric charge or the potential at infinity.Comment: 11 pages, LaTe

Phase Transitions in Hexane Monolayers Physisorbed onto Graphite

We report the results of molecular dynamics (MD) simulations of a complete monolayer of hexane physisorbed onto the basal plane of graphite. At low temperatures the system forms a herringbone solid. With increasing temperature, a solid to nematic liquid crystal transition takes place at $T_1 = 138 \pm 2$K followed by another transition at $T_2 = 176 \pm 3$K into an isotropic fluid. We characterize the different phases by calculating various order parameters, coordinate distributions, energetics, spreading pressure and correlation functions, most of which are in reasonable agreement with available experimental evidence. In addition, we perform simulations where the Lennard-Jones interaction strength, corrugation potential strength and dihedral rigidity are varied in order to better characterize the nature of the two transitions through. We find that both phase transitions are facilitated by a ``footprint reduction'' of the molecules via tilting, and to a lesser degree via creation of gauche defects in the molecules.Comment: 18 pages, eps figures embedded, submitted to Phys. Rev.

Excess mortality among 10‐year survivors of classical Hodgkin lymphoma in adolescents and young adults

Adolescents and young adults (AYA) surviving classical Hodgkin lymphoma (cHL) risk long term fatal treatment‐related toxicities. We utilized the Surveillance, Epidemiology and End Results (SEER) program to compare excess mortality rate (EMR‐observed minus expected mortality) for 10‐year survivors of AYA cHL diagnosed in 1973–1992 and 1993–2003 eras. The 15‐year EMR reduced from 4.88% to 2.19% while the 20‐year EMR reduced from 9.46% to 4.07% between eras. Survivors of stages 1–2 had lower EMR than survivors of stages 3–4 cHL in the 1993‐2003 but not in the 1973–1992 era. There was an overall decline in risk of death between 10 and 15 years from diagnosis, driven mostly by second neoplasms and cardiovascular mortality. Despite reduction in fatal second neoplasms and cardiovascular disease with more current therapy, long term survivors of AYA cHL still have a higher risk of death than the general population highlighting the need for safer therapies.Peer Reviewedhttps://deepblue.lib.umich.edu/bitstream/2027.42/142133/1/ajh24964_am.pdfhttps://deepblue.lib.umich.edu/bitstream/2027.42/142133/2/ajh24964.pd

On the extension of the concept of Thin Shells to The Einstein-Cartan Theory

This paper develops a theory of thin shells within the context of the Einstein-Cartan theory by extending the known formalism of general relativity. In order to perform such an extension, we require the general non symmetric stress-energy tensor to be conserved leading, as Cartan pointed out himself, to a strong constraint relating curvature and torsion of spacetime. When we restrict ourselves to the class of space-times satisfying this constraint, we are able to properly describe thin shells and derive the general expression of surface stress-energy tensor both in its four-dimensional and in its three-dimensional intrinsic form. We finally derive a general family of static solutions of the Einstein-Cartan theory exhibiting a natural family of null hypersurfaces and use it to apply our formalism to the construction of a null shell of matter.Comment: Latex, 21 pages, 1 combined Latex/Postscript figure; Accepted for publication in Classical and Quantum Gravit

Reissner-Nordstrom and charged gas spheres

The main point of this paper is a suggestion about the proper treatment of the photon gas in a theory of stellar structure and other plasmas. This problem arises in the study of polytropic gas spheres, where we have already introduced some innovations. The main idea, already advanced in the contextof neutral, homogeneous, polytropic stellar models, is to base the theory firmly on a variational principle. Another essential novelty is to let mass distribution extend to infinity, the boundary between bulk and atmosphere being defined by an abrupt change in the polytropic index, triggered by the density. The logical next step in this program is to include the effect of radiation, which is a very significant complication since a full treatment would have to include an account of ionization, thus fieldsrepresenting electrons, ions, photons, gravitons and neutral atoms as well. In way of preparation, we consider models that are charged but homogeneous, involving only gravity, electromagnetism and a single scalar field that represents both the mass and the electric charge; in short, anon-neutral plasma. While this work only represents a stage in the development of a theory of stars, without direct application to physical systems, it does shed some light on the meaning of the Reissner-Nordstrom solution of the modified Einstein-Maxwell equations., with an application to a simple system.Comment: 19 pages, plain te

Distributional energy momentum tensor of the extended Kerr geometry

We generalize previous work on the energy-momentum tensor-distribution of the Kerr geometry by extending the manifold structure into the negative mass region. Since the extension of the flat part of the Kerr-Schild decomposition from one sheet to the double cover develops a singularity at the branch surface we have to take its non-smoothness into account. It is however possible to find a geometry within the generalized Kerr-Schild class that is in the Colombeau-sense associated to the maximally analytic Kerr-metric.Comment: 12 pages, latex2e, amslatex and epsf macro