Erratum: "Ab initio calculations on the ground and excited states of BeOH and MgOH" [J. Chem. Phys. 111, 10484 (1999)]

Journal URL: http://jcp.aip.org

Ab initio calculations on the ground and excited states of BeOH and MgOH

Journal URL: http://jcp.aip.org

Bubbles, clusters and denaturation in genomic DNA: modeling, parametrization, efficient computation

The paper uses mesoscopic, non-linear lattice dynamics based (Peyrard-Bishop-Dauxois, PBD) modeling to describe thermal properties of DNA below and near the denaturation temperature. Computationally efficient notation is introduced for the relevant statistical mechanics. Computed melting profiles of long and short heterogeneous sequences are presented, using a recently introduced reparametrization of the PBD model, and critically discussed. The statistics of extended open bubbles and bound clusters is formulated and results are presented for selected examples.Comment: to appear in a special issue of the Journal of Nonlinear Mathematical Physics (ed. G. Gaeta

Roles of stiffness and excluded volume in DNA denaturation

The nature and the universal properties of DNA thermal denaturation are investigated by Monte Carlo simulations. For suitable lattice models we determine the exponent c describing the decay of the probability distribution of denaturated loops of length l, $P \sim l^{-c}$. If excluded volume effects are fully taken into account, c= 2.10(4) is consistent with a first order transition. The stiffness of the double stranded chain has the effect of sharpening the transition, if it is continuous, but not of changing its order and the value of the exponent c, which is also robust with respect to inclusion of specific base-pair sequence heterogeneities.Comment: RevTeX 4 Pages and 4 PostScript figures included. Final version as publishe

Effect of defects on thermal denaturation of DNA Oligomers

The effect of defects on the melting profile of short heterogeneous DNA chains are calculated using the Peyrard-Bishop Hamiltonian. The on-site potential on a defect site is represented by a potential which has only the short-range repulsion and the flat part without well of the Morse potential. The stacking energy between the two neigbouring pairs involving a defect site is also modified. The results are found to be in good agreement with the experiments.Comment: 11 pages including 5 postscript figure; To be appear in Phys. Rev.

Optimisation of the Explosive Compaction Process for Powder-In- Tube MgB 2 Superconductors Using Numerical Simulations

High quality, ex-situ powder-in-tube (PIT) Introduction Nowadays, superconductivity has a significant impact on many technological sectors, for example in the production of electric motors and magnetic sensors as well as in the energy transmission and storage technology. Superconducting wires and tapes are the key product for the adoption of this high technology, but the selection of a suitable superconducting material is not an easy task. MgB 2 is in general a low cost superconductor compared to other ceramic high T c materials, with a transition temperature near the liquid hydrogen boiling point. It has been estimated that approximately 15% of the generated electricity is dissipated during power transportation. In that respect, MgB 2 can be used for the construction of zero loss superconducting transmission lines, where liquid hydrogen may serve as refrigeration medium. The production of wires, coils and tapes requires forming at very high pressures due to the poor formability of the extremely hard ceramic superconductors. For this reason, the powder-in-tube (PIT) explosive compaction technique is considered to be a very promising powder metallurgy forming process for the fabrication of near full density MgB 2 superconductors as given in The present work is concerned with the optimization of the explosive compaction process, incorporating MgB 2 powders. The optimization is performed on an LS-DYNA numerical simulation model of the explosive compaction, where the external diameter of the tube and the dimensions (length and diameter) of the explosive surrounding of the PIT are used as input parameters. The peak pressure, peak maximum principal stress, porosity, uniformity of the tube radius, and mass of the explosive, are the corresponding simulation outputs, with the porosity being the most important parameter to optimize, since it is directly related to the interparticle bonding of the compact which affects the critical current density of the superconductor. Numerical Simulation of Explosively Densified PIT MgB Powders The shock consolidation process of the superconducting powders is numerically simulated using the LSDYNA finite element code. Since the PIT sample deformation during explosive loading is considered to be axisymmetric, a quarter 3D explicit finite element model is developed which is sufficient to accurately simulate the compaction procedure reducing this way the computational time. The finite element model mesh together with the corresponding experimental setup are demonstrated i

Recommendation of RILEM TC 261-CCF: test method to determine the flexural creep of fibre reinforced concrete in the cracked state

[EN] To date there is no clear consensus about how creep of cracked FRC structural elements should be considered. In recent years, different methodologies have been developed for multiple stress cases. The absence of a standardised methodology to evaluate flexural creep in the cracked state has hindered general comparisons and conclusions that could lead to significant advances in this topic. Since 2014, the study of the creep behaviour of cracked FRC has been coordinated by the RILEM TC 261-CCF. All the available creep methodologies were analysed in terms of procedure, equipment and results. A comprehensive Round-Robin Test (RRT) on the creep behaviour of cracked sections of FRC was proposed and undertaken by a total of 19 participant laboratories from 14 countries all over the world. The analysis and conclusions of the RRT results and the different methodologies provided the basis for this recommendation. This recommendation focuses on the test method to evaluate the flexural creep of FRC specimens in the cracked state. Guidelines on specimen production, detailed test equipment, experimental setup and test procedure as well as the definitions of the most relevant parameters are provided.Llano-Torre, A.; Serna Ros, P. (2021). Recommendation of RILEM TC 261-CCF: test method to determine the flexural creep of fibre reinforced concrete in the cracked state. Materials and Structures. 54(3):1-20. https://doi.org/10.1617/s11527-021-01675-0S120543Theodorakopoulos D (1995) Creep characteristics of glass reinforced cement under flexural loading. Cement Concr Compos 17:267–279Chanvillard G, Roque O (1999) Behaviour of fibre reinforced concrete cracked section under sustained load. High Performance Fiber Reinforced Cement Composites (HPFRCC 3) Mainz, Germany, pp 239–250, RILEM PRO 06Kurt S, Balaguru P (2000) Post crack creep of polymeric fibre-reinforced concrete in flexure. Cem Concr Res 30(2):183–190Mackay J, Trottier JF (2004) Post-crack behavior of steel and synthetic FRC under flexural creep. In: Shotcrete, Proc. 2nd Intnl. Conf. on Engineering, Cairns, Australia (2004), pp 183–192Kusterle W (2009) Viscous material behaviour of solids- creep of polymer fibre reinforced concrete. In: Proc. 5th Central European Congress on Concrete Engineering. obv, Baden, pp 95–100Arango S, Serna P, Martí-Vargas JR, García-Taengua E (2012) A test method to characterize flexural creep behaviour of pre-cracked FRC specimens. Exp Mech 52(8):1067–1078Zerbino RL, Barragan BE (2012) Long-term behaviour of cracked steel fibre-reinforced concrete beams under sustained loading. ACI Mater J 109(2):215–224Abrishambaf A, Barros JAO, Cunha VMCF (2015) Time-dependent flexural behaviour of cracked steel fibre reinforced self-compacting concrete panels. Cem Concr Res 72:21–36Buratti N, Mazzotti C (2016) Experimental tests on the long-term behaviour of SFRC and MSFRC in bending and direct tension. In: Proceedings of the BEFIB 2016, 9th RILEM international symposium on fiber reinforced concrete, pp. 163–174, Vancouver, Canada, 19–21 Sept 2016Babafemi AJ, Boshoff WP (2015) Tensile creep of macro-synthetic fibre reinforced concrete (MSFRC) under uni-axial tensile loading. Cement Concr Compos 55:62–69Vrijdaghs R, di Prisco M, Vandewalle L (2018) Uniaxial tensile creep of a cracked polypropylene fiber reinforced concrete. Mater Struct 51:5. https://doi.org/10.1617/s11527-017-1132-5Vasanelli E, Micelli F, Aiello MA, Plizzari G (2013) Long term behaviour of FRC flexural beams under sustained load. Eng Struct 56:1858–1867Bernard ES (2010) Influence of fibre type on creep deformation of cracked fibre-reinforced shotcrete panels. ACI Mater J 107(5):474–480EFNARC (2012) Testing sprayed concrete—Creep test on square panelLarive C, Rogat D, Chamoley D, Regnard A, Pannetier T, Thuaud C (2016) Influence of fibres on the creep behaviour of reinforced sprayed concrete. In: Proceedings of ITA World Tunnel Congress WTC 2016, April 22‐28, San Francisco, United StatesMonetti DH, Llano-Torre A, Torrijos MC, Giaccio G, Zerbino R, Martí-Vargas JR, Serna P (2019) Long-term behavior of cracked fiber reinforced concrete under service conditions. Construct Build Mater; 196:649–658. https://doi.org/10.1016/j.conbuildmat.2018.10.230Llano-Torre A., Martí-Vargas JR, Serna P (2020) Flexural and compressive creep behavior of UHPFRC specimens. Construct Build Mater; 244:118254. https://doi.org/10.1016/j.conbuildmat.2020.118254Serna P, Llano-Torre A and Cavalaro S H P (ed) (2017) Creep behaviour in cracked sections of fibre reinforced concrete: proceedings of the international RILEM Workshop FRC-CREEP 2016. RILEM bookseries 14 (Dordrecht: Springer)Llano-Torre A, Serna P, Cavalaro SHP (2016) International round robin test on creep behavior of FRC supported by the RILEM TC 261-CCF. In: Proceedings of the BEFIB 2016, 9th RILEM international symposium on fiber reinforced concrete, pp 127–140, Vancouver, Canada, 19–21 Sept 2016Serna P, Llano-Torre A, García-Taengua E, Martí-Vargas JR (2015) Database on the long-term behaviour of FRC: a useful tool to achieve overall conclusions. In: Proceedings of the 10th international conference on mechanics and physics of Creep, Shrinkage, and Durability of Concrete and Concrete Structures, Vienna, September 2015, pp 1544–1553Llano-Torre A., Serna P. (eds) Round-Robin test on creep behaviour in cracked sections of FRC: experimental program, results and database analysis. RILEM State-of-the-Art Reports. Springer. https://doi.org/10.1007/978-3-030-72736-9ASTM International (2015) C1812/C1812M-15e1 Standard Practice for Design of Journal Bearing Supports to be Used in Fiber Reinforced Concrete Beam Tests. West Conshohocken, PA; ASTM International. https://doi.org/10.1520/C1812_C1812M-15E0