The scaling properties of exchange and correlation holes of the valence shell of second row atoms

We study the exchange and correlation hole of the valence shell of second row atoms using variational Monte Carlo techniques, especially correlated estimates, and norm-conserving pseudopotentials. The well-known scaling of the valence shell provides a tool to probe the behavior of exchange and correlation as a functional of the density and thus test models of density functional theory. The exchange hole shows an interesting competition between two scaling forms -- one caused by self-interaction and another that is approximately invariant under particle number, related to the known invariance of exchange under uniform scaling to high density and constant particle number. The correlation hole shows a scaling trend that is marked by the finite size of the atom relative to the radius of the hole. Both trends are well captured in the main by the Perdew-Burke-Ernzerhof generalized-gradient approximation model for the exchange-correlation hole and energy.Comment: 18 pages, 8 figure

Hydromorphological frameworks: emerging trajectories

This paper forms a postscript to a Special Issue that reports on research funded through the European Union’s FP7 programme under Grant Agreement No. 282656 (REFORM)

Scaling method for the pair-density-functional theory in combination with energy functionals satisfying the virial theorem: Checking the validity via atomic-structure calculations

We perform atomic-structure calculations for the neutral Ne, Mg, and Ar atoms on the basis of the recently proposed correction method (scaling method) for the pair-density (PD) -functional theory [Phys. Rev. A 84, 044502 (2011)]. The formal features of the scaling method are that the search region of PDs is substantially extended and that the resultant variationally best PD, which can be obtained without the heavy calculation tasks, satisfies the virial theorem rigorously. To enjoy the benefit of these features, we also develop the approximate form of the kinetic energy functional. It is shown by the atomic-structure calculations that the scaling method can improve well not only various energy functionals but also the spatial profiles of the electron density and exchange-correlation hole. Especially it is found that the scaling method makes preferential modifications to the energetically effective regions of the electron density and exchange-correlation hole. These results suggest that the scaling method efficiently puts the PD close to the correct ground-state PD. DOI: 10.1103/PhysRevA.87.03251

Application of emulsified acids on sandstone formation at elevated temperature conditions: an experimental study

Emulsified acid has attracted considerable attention of the oil and gas industry due to its delayed nature that allows deeper penetration of acid into the formation which essentially facilitate further enhancing the well productivity, and at the same time minimizes the corrosion issues. However, emulsified acid has only been extensively studied and applied on carbonate formations. Considering more than half of the reservoirs worldwide are sandstone reservoirs, studying the effects of emulsified acid on sandstone under high-temperature conditions would unlock the potential of emulsified acid and help generate more value for the oil and gas industry by improving the well productivity from sandstone reservoirs. To ensure the applicability of the emulsified acid on the real sandstone reservoir, which usually has a temperature higher than ambient conditions, the stability of emulsified acids is investigated under 300 °F. Then, the stable emulsified acid samples are developed and their impact on the properties of Berea sandstone core samples, including porosity, pore-size distribution, permeability and wettability, are investigated. The core samples have undergone pre-flush (10% HCl:5% CH3COOH) before the main flush (emulsified acid). The emulsified acids are prepared using hydrofluoric acid, hydrochloric acid, phosphoric acid, cationic surfactant and chelating agent. Fourteen core samples are saturated with different emulsified acids under vacuum conditions for 3 days to ensure maximum saturation. The porosity, permeability and wettability of each core sample are measured before and after the reaction with acid. Nuclear magnetic resonance analysis has been applied to evaluate the change in pore size distribution. This study has demonstrated that the emulsified acids are capable of improving the porosity and permeability of Berea sandstone core sample. The pore size distribution has also been affected by the application of emulsified acid, where more large pores have been evolved to the core samples due to the reaction of acids with the sandstone which ultimately helps in improving the productivity of hydrocarbons. This indicates less precipitation of the secondary reaction products resulting better enhancement in sandstone flow properties. These results demonstrate the potential of emulsified acid during sandstone acidizing as emulsified acid significantly improved the sandstone properties which can essentially enhance the well productivity

Separation of the Exchange-Correlation Potential into Exchange plus Correlation: an Optimized Effective Potential Approach

Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is useful since, for exchange, exact relations exist under uniform density scaling and spin scaling. In the past, accurate exchange-correlation potentials have been generated from essentially exact densities constructed using information from either quantum chemistry or quantum Monte Carlo calculations but they have not been correctly decomposed into their separate exchange and correlation components, except for two-electron systems. exchange and correlation components (except for two-electron systems). Using a recently proposed method, equivalent to the solution of an optimized effective potential problem with the corresponding orbitals replaced by the exact Kohn-Sham orbitals, we obtain the separation according to the density functional theory definition. We compare the results for the Ne and Be atoms with those obtained by the previously used approximate separation scheme

Testing one-body density functionals on a solvable model

There are several physically motivated density matrix functionals in the literature, built from the knowledge of the natural orbitals and the occupation numbers of the one-body reduced density matrix. With the help of the equivalent phase-space formalism, we thoroughly test some of the most popular of those functionals on a completely solvable model.Comment: Latex, 16 pages, 4 figure

Dual Loop Line-Focusing Solar Power Plants with Supercritical Brayton Power cycles

Most of the deployed commercial line-focusing solar power plants with Parabolic Troughs (PTC) or Linear Fresnel (LF) solar collectors and Rankine power cycles use a Single Loop Solar Field (SF), Configuration 1 illustrated in Fig. 2, with synthetic oil as Heat Transfer Fluid (HTF) [1, 2]. However, thermal oils maximum operating temperature should be below ~400ºC for assuring no oil degradation, hence limiting the power cycle gross efficiency up to ~38%. For overcoming this limitation Molten Salts (MS) as HTF in linear solar collectors (PTC and LF) were recently experimented in pilot facilities [3, 4]. Direct MS main drawbacks are the equipments and components material corrosion and the salts freezing temperature, requiring heat tracing to avoid any sald solidification, hence increasing the Solar Field (SF) capital investment cost and parasitic energy looses. Concentrated Solar Power plants (CSP) with Dual Loop SF are being studied since 2012 [5] for gaining the synergies between thermal oils and MS properties. In the Dual Loop SF the HTF in the primary loop is thermal oil (Dowtherm A) [6] for heating the Balance Of Plant (BOP) working fluid from ~300ºC up to ~400ºC, and a secondary loop with Solar Salt (60% NaNO3, 40% KNO3) as HTF, for boosting the working fluid temperature from ~400ºC up to 550ºC [7, 8, 9]. The CSP Dual Loop state of the art technology includes Rankine power cycles, the main innovation of this paper is the integration between Dual Loop SF and the supercritical Carbon Dioxide (s-CO2) Brayton power cycles [10], see Configurations 2 and 3 illustrated in Fig. 3a, Fig 3b. A secondary innovation studied in this paper is the integration between thermal oil HTF (Dowtherm A) in linear solar collectors, a widely validated and mature technology, with the s-CO2 Brayton power cycles. This technical solution is very cost competitive with carbon steel receiver pipes, low SF operating pressure, and no requiring any heat tracing. Two main conclusions are deducted from this researching study. Firstly we demonstrated the higher gross plant efficiency ~44.4%, with 550ºC Turbine Inlet Temperature (TIT), provided by the Dual Loop with the Simple recuperated s-CO2 Brayton cycle with reheating, in comparison with 41.8% obtained from the Dual Loop SF and subcritical water Rankine power cycle. And finally the second conclusion obtained is the selection of the most cost competitive plant configuration with a Single loop SF with Dowtherma A and a s-CO2 Brayton power cycle due to the receiver material low cost and no heat tracing for the thermal oil

Exact exchange-correlation potential of a ionic Hubbard model with a free surface

We use Lanczos exact diagonalization to compute the exact exchange-correlation (xc) potential of a Hubbard chain with large binding energy ("the bulk") followed by a chain with zero binding energy ("the vacuum"). Several results of density functional theory in the continuum (sometimes controversial) are verified in the lattice. In particular we show explicitly that the fundamental gap is given by the gap in the Kohn-Sham spectrum plus a contribution due to the jump of the xc-potential when a particle is added. The presence of a staggered potential and a nearest-neighbor interaction V allows to simulate a ionic solid. We show that in the ionic regime in the small hopping amplitude limit the xc-contribution to the gap equals V, while in the Mott regime it is determined by the Hubbard U interaction. In addition we show that correlations generates a new potential barrier at the surface

A review of assessment methods for river hydromorphology

The work leading to this paper has received funding for the EU’s FP7 under Grant Agreement No. 282656 (REFORM

A multi-scale hierarchical framework for developing understanding of river behaviour to support river management

The work leading to this paper was funded through the European Union’s FP7 programme under Grant Agreement No. 282656 (REFORM). The framework methodology was developed within the context of Deliverable D2.1 of the REFORM programme, and all partners who contributed to the development of the four parts of this deliverable are included in the author list of this paper. More details on the REFORM framework can be obtained from part 1 of Deliverable D2.1 (Gurnell et al. 2014), which is downloadable from http://​www.​reformrivers.​eu/​results/​deliverables