890 research outputs found

    Optimized Verlet-like algorithms for molecular dynamics simulations

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    New explicit velocity- and position-Verlet-like algorithms of the second order are proposed to integrate the equations of motion in many-body systems. The algorithms are derived on the basis of an extended decomposition scheme at the presence of a free parameter. The nonzero value for this parameter is obtained by reducing the influence of truncated terms to a minimum. As a result, the new algorithms appear to be more efficient than the original Verlet versions which correspond to a particular case when the introduced parameter is equal to zero. Like the original versions, the proposed counterparts are symplectic and time reversible, but lead to an improved accuracy in the generated solutions at the same overall computational costs. The advantages of the new algorithms are demonstrated in molecular dynamics simulations of a Lennard-Jones fluid.Comment: 5 pages, 2 figures; submitted to Phys. Rev.

    On the construction of high-order force gradient algorithms for integration of motion in classical and quantum systems

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    A consequent approach is proposed to construct symplectic force-gradient algorithms of arbitrarily high orders in the time step for precise integration of motion in classical and quantum mechanics simulations. Within this approach the basic algorithms are first derived up to the eighth order by direct decompositions of exponential propagators and further collected using an advanced composition scheme to obtain the algorithms of higher orders. Contrary to the scheme by Chin and Kidwell [Phys. Rev. E 62, 8746 (2000)], where high-order algorithms are introduced by standard iterations of a force-gradient integrator of order four, the present method allows to reduce the total number of expensive force and its gradient evaluations to a minimum. At the same time, the precision of the integration increases significantly, especially with increasing the order of the generated schemes. The algorithms are tested in molecular dynamics and celestial mechanics simulations. It is shown, in particular, that the efficiency of the new fourth-order-based algorithms is better approximately in factors 5 to 1000 for orders 4 to 12, respectively. The results corresponding to sixth- and eighth-order-based composition schemes are also presented up to the sixteenth order. For orders 14 and 16, such highly precise schemes, at considerably smaller computational costs, allow to reduce unphysical deviations in the total energy up in 100 000 times with respect to those of the standard fourth-order-based iteration approach.Comment: 23 pages, 2 figures; submitted to Phys. Rev.

    WILLS - RIGHT OF CREDITORS OF TESTAMENTARY DONEE TO SET ASIDE HIS RENUNCIATION - RIGHT OF SURVIVING SPOUSE TO SHARE IN INTESTATE PROPERTY AFTER ELECTING TO TAKE UNDER WILL IN LIEU OF HER DISTRIBUTIVE SHARE

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    Testator left all his real and personal property to his wife for life, and the remainder to his son and daughter in equal shares. The widow elected to take under the will in lieu of dower and other legal rights in the estate. The daughter renounced any right under the will, and seven months later filed a petition for voluntary bankruptcy. Her trustee in bankruptcy instituted this suit in equity to annul the renunciation. Held, the daughter had the right to file an unconditional disclaimer of all benefits granted her under the will and her creditors cannot complain thereof; and secondly, the widow having accepted the provisions in the will in lieu of all other legal rights in the estate is not entitled to share in the part of the property passing by intestacy because of the rejection of benefits by another beneficiary. McGarry v. Mathis, (Iowa 1938) 282 N. W. 786

    MORTGAGES - LIMITATION OF ACTIONS - DEFICIENCY DECREE ON BASIS OF COVENANT IN MORTGAGE WHEN ACTION ON NOTE BARRED

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    Defendant executed and delivered to plaintiff a promissory note and a mortgage securing it. The mortgage contained a covenant to pay $10,000 (the principal amount of the note) according to the terms of a certain promissory note bearing even date herewith. Upon foreclosure it was held, three judges dissenting, that the mortgagee was entitled to a deficiency decree notwithstanding action on the note was barred by the statute of limitations. Guardian Depositors Corporation of Detroit v. Savage, 287 Mich. 193,283 N. W. 26 (1938)

    Dynamical Properties and Plasmon Dispersion of a Weakly Degenerate Correlated One-Component Plasma

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    Classical Molecular Dynamics (MD) simulations for a one-component plasma (OCP) are presented. Quantum effects are included in the form of the Kelbg potential. Results for the dynamical structure factor are compared with the Vlasov and RPA (random phase approximation) theories. The influence of the coupling parameter Γ\Gamma, degeneracy parameter ρΛ3\rho \Lambda^3 and the form of the pair interaction on the optical plasmon dispersion is investigated. An improved analytical approximation for the dispersion of Langmuir waves is presented.Comment: 23 pages, includes 7 ps/eps-figures and 2 table

    WORKMEN\u27S COMPENSATION - LEAD POISONING CONTRACTED BY AN AUTOMOBILE MECHANIC NOT AN OCCUPATIONAL DISEASE - CANCER CONTRACTED BY BATTERY PLANT EMPLOYEE AN OCCUPATIONAL DISEASE

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    Plaintiff contracted lead poisoning through the gradual daily inhalation of poisonous fumes from a gasoline torch used in his occupation as an automobile mechanic. If the employer had provided another type of gasoline, it appeared that plaintiff\u27s disability would have been avoided. Held, that under these circumstances lead poisoning was not an occupational disease, and plaintiff should be compensated under the Iowa Workmen\u27s Compensation Law. Black v. Creston Auto Co., (Iowa, 1938) 281 N. W. 189

    Spontaneous alloying in binary metal microclusters - A molecular dynamics study -

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    Microcanonical molecular dynamics study of the spontaneous alloying(SA), which is a manifestation of fast atomic diffusion in a nano-sized metal cluster, is done in terms of a simple two dimensional binary Morse model. Important features observed by Yasuda and Mori are well reproduced in our simulation. The temperature dependence and size dependence of the SA phenomena are extensively explored by examining long time dynamics. The dominant role of negative heat of solution in completing the SA is also discussed. We point out that a presence of melting surface induces the diffusion of core atoms even if they are solid-like. In other words, the {\it surface melting} at substantially low temperature plays a key role in attaining the SA.Comment: 15 pages, 12 fgures, Submitted to Phys.Rev.

    ADVERSE POSSESSION - REQUIREMENTS FOR OBTAINING TITLE TO A CAVE BY ADVERSE POSSESSION

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    Plaintiff and defendant were owners of adjoining properties. On defendant\u27s land was located the only opening to a cavern, which a remote grantor of defendant discovered in 1893. Since that time, defendant and its immediate and remote grantors have improved the cave for visitors, and conducted persons through it upon the payment of an admission price. With wide publicity, this has continued for almost fifty years. Plaintiff first visited the cave in 1895, paying an admission fee for the privilege, and has visited it several times since. A part of said cave extended under real estate owned by plaintiff, but this fact was not ascertained until a survey was made in 1932. Defendant, and its grantors, thought that all the cave was under land belonging to them. Plaintiff brought action to quiet title to the part of the cavern under his land. Held, defendant did not acquire title to the part of the cave beneath plaintiff\u27s land by adverse possession. Marengo Cave Co. v. Ross, 212 Ind. 624, ION. E. (2d) 917 (1937)

    CONSTITUTIONAL LAW - POWER OF LEGISLATIVE INVESTIGATING COMMITTEE TO SUPERSEDE GRAND JURY

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    The court of quarter sessions of Dauphin County ordered a grand jury investigation of alleged criminal misconduct by civil officers of the commonwealth. The governor then issued a call for a special session of the legislature. When this body had convened, seven members of the House of Representatives were appointed a committee to investigate the charges against those civil officers liable to impeachment. This committee sought a writ of prohibition to restrain the quarter sessions court from proceeding with the grand jury investigation, in pursuance of a statute enacted at the special session of the legislature giving the legislative investigating committee priority over all other investigations of the same charges. Held, that the act was a deprivation of the exercise of a judicial power vested in the court by the constitution of the commonwealth. In re Investigation by Dauphin County Grand Jury (No. 2) 332 Pa. 342, 2 A. (2d) 804 (1938)
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