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The application of a two-phase ejector allows for the mixing of liquid and gas and provides effective heat transfer between phases. The aim of the study is a numerical investigation of the performance of a water-driven, condensing two-phase ejector. The research was performed using CFD methods, which can provide an opportunity to analyze this complex phenomenon in 2D or 3D. The 2D axisymmetric model was developed using CFD software Siemens StarCCM+ 2022.1.1. The Reynolds-Averaged Navier–Stokes (RANS) approach with the Realisable k-ε turbulence model was applied. The multiphase flow was calculated using the mixture model. The boiling/condensation model, where the condensation rate is limited by thermal diffusion, was applied to take into account direct contact condensation. Based on the mass balance calculations and developed pressure and steam volume fraction distributions, the ejector performance was analyzed for various boundary conditions. The influence of the suction pressure (range between 0.812 and 0.90) and the steam mass flow rate (range between 10 g/s and 25 g/s) is presented to investigate the steam condensation phenomenon inside the ejector condenser. The provided mixture of inert gas (CO2) with steam (H2O) in the ejector condenser was investigated also. The weakening of the steam condensation process by adding CO2 gas was observed, but it is still possible to achieve effective condensation despite the presence of inert gas. [ABSTRACT FROM AUTHOR]

A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.

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An alternative strategy of computations for double character excited states has been examined. The basic idea is to employ the reference function specific to the excited state of interest, as opposed to the traditionally used reference function, usually corresponding to the ground state, specific to the entire spectrum of a molecule. The procedure is used within the framework of the coupled cluster singles and doubles (CCSD) method. The conventional spin-conserving CC approach as well as its spin-flip (SF) extension has been analyzed. For the latter, two variants are considered, changing the Sz value of the reference function by one [equation-of-motion (EOM)-SF] and two (EOM-2SF). The accuracy of the methods is benchmarked for the C2 and C4 molecules and referred to the full configuration interaction (FCI) or CC singles, doubles, and triples results. The vertical and adiabatic excitation energies, equilibrium geometries, and harmonic frequencies are studied. A significant improvement is demonstrated for the excitation energies of doubly excited states. Comparing these values with the FCI method, the errors of the conventional EOM CCSD method of about 1.7–2.2 eV are reduced to about 0.0–0.4 eV for the SF method. An improvement is also shown for the equilibrium geometries and harmonic frequencies. [ABSTRACT FROM AUTHOR]

The equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) method has been implemented into the massively parallel ACES III program using two alternative strategies: (1) storing the entire EOM Hamiltonian matrix prior to diagonalization and (2) recomputing the four-virtual part of the matrix from integrals in a direct mode. The second is found to be far more efficient. EOM-CC shows virtually ideal scaling from 32 to 256 processors. With basis sets as large as 552 functions, the program was applied to determine vertical excitation energies for five cytosine radical adducts of –OH and –H at three sites C5, C6, and N3. These radicals are considered to play an important role in radiation induced DNA damage. The excitation energy spectrum shows two distinct patterns for the lowest transitions distinguishing the C6–OH, C6–H, and N3–H adducts from the C5–OH and C5–H. The results indicate that the two lowest transitions of the C6–OH isomer should contribute to the experimentally observed absorption maximum at 2.88 eV, while the third and fourth transitions of C6–OH and the two lowest transitions of C5–OH contribute to the 3.65 eV absorption maximum. We also report the CCSD with noniterative triples correction [CCSD(T)] relative energies of the C5–OH and C6–OH adducts using 1000 processors. [ABSTRACT FROM AUTHOR]

The paper presents and discusses modern methods and technologies of CO2 capture (pre-combustion capture, post-combustion capture, and oxy-combustion capture) along with the principles of these methods and examples of existing and operating installations. The primary differences of the selected methods and technologies, with the possibility to apply them in new low-emission energy technologies, were presented. The following CO2 capture methods: pre-combustion, post-combustion based on chemical absorption, physical separation, membrane separation, chemical looping combustion, calcium looping process, and oxy-combustion are discussed in the paper. Large-scale carbon capture utilization and storage (CCUS) facilities operating and under development are summarized. In 2021, 27 commercial CCUS facilities are currently under operation with a capture capacity of up to 40 Mt of CO2 per year. If all projects are launched, the global CO2 capture potential can be more than ca. 130–150 Mt/year of captured CO2. The most popular and developed indicators for comparing and assessing CO2 emission, capture, avoiding, and cost connected with avoiding CO2 emissions are also presented and described in the paper. [ABSTRACT FROM AUTHOR]

The article presents results of thermodynamic analysis using a zero-dimensional mathematical models of a negative CO2 emission power plant. The developed cycle of a negative CO2 emission power plant allows the production of electricity using gasified sewage sludge as a main fuel. The negative emission can be achieved by the use this type of fuel which is already a "zero-emissive" energy source. Together with carbon capture installation, there is a possibility to decrease CO2 emission below the "zero" level. Developed models of a novel gas cycle which use selected codes allow the prediction of basic parameters of thermodynamic cycles such as output power, efficiency, combustion composition, exhaust temperature, etc. The paper presents results of thermodynamic analysis of two novel cycles, called PDF0 and PFD1, by using different thermodynamic codes. A comparison of results obtained by three different codes offered the chance to verify results because the experimental data are currently not available. The comparison of predictions between three different software in the literature is something new, according to studies made by authors. For gross efficiency (54.74%, 55.18%, and 52.00%), there is a similar relationship for turbine power output (155.9 kW, 157.19 kW, and 148.16 kW). Additionally, the chemical energy rate of the fuel is taken into account, which ultimately results in higher efficiencies for flue gases with increased steam production. A similar trend is assessed for increased CO2 in the flue gas. The developed precise models are particularly important for a carbon capture and storage (CCS) energy system, where relatively new devices mutually cooperate and their thermodynamic parameters affect those devices. Proposed software employs extended a gas–steam turbine cycle to determine the effect of cycle into environment. First of all, it should be stated that there is a slight influence of the software used on the results obtained, but the basic tendencies are the same, which makes it possible to analyze various types of thermodynamic cycles. Secondly, the possibility of a negative CO2 emission power plant and the positive environmental impact of the proposed solution has been demonstrated, which is also a novelty in the area of thermodynamic cycles. [ABSTRACT FROM AUTHOR]