We explore the properties of the bipolaron in a 1D Holstein-Hubbard model with dynamical quantum phonons. Using a recently developed variational method combined with analytical strong coupling calculations, we compute correlation functions, effective mass, bipolaron isotope effect, and the phase diagram. The two site bipolaron has a significantly reduced mass and isotope effect compared to the on-site bipolaron, and is bound in the strong coupling regime up to twice the Hubbard U naively expected. The model can be described in this regime as an effective t-J-V model with nearest neighbor repulsion. These are the most accurate bipolaron calculations to date.

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We present a model and web-based tool for rapid and efficient prediction and rationalization of chemical membrane degradation in PEMFCs including protection mechanisms.

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The chemical potential of lithium in LixFePO4 active cathode nanoparticles and the surface free energy between LixFePO4 and electrolyte were determined with the novel thermodynamically consistent application of the regular solution theory. Innovative consideration of crystal anisotropy accounts for the consistent determination of the dependency of the chemical potential on the mechanistically derived enthalpy of mixing and the phase boundary gradient penalty. This enabled the analytic, thermodynamically consistent determination of the phase boundary thickness between LiFePO4 and FePO4, which is in good agreement with experimental observations. The obtained explicit functional dependency of the surface free energy on the lithium concentration enables adequate simulation of the initiation of the phase transition from FePO4 to LiFePO4 at the surface of active cathode particles. To validate the plausibility of the newly developed approaches, lithium intercalation into the LixFePO4 nanoparticles from electrolyte was modeled by solving the Cahn-Hilliard equation in a quasi-two-dimensional domain.

Abstract. The chasing method was used in an on-road measurement campaign, and emission factors (EF) of black carbon (BC), particle number (PN) and nitrogen oxides (NOx) were determined for 139 individual vehicles of different types encountered on the roads. The aggregated results provide EFs for BC, NOx and PN for three vehicle categories: goods vehicles, gasoline and diesel passenger cars. This is the first on-road measurement study where BC EFs of numerous individual diesel cars were determined in real-world driving conditions. We found good agreement between EFs of goods vehicles determined in this campaign and the results of previous studies that used either chasing or remote-sensing measurement techniques. The composition of the sampled car fleet determined from the national vehicle registry information is reflective of Eurostat statistical data on the Slovenian and European vehicle fleet. The median BC EF of diesel and gasoline cars that were in use for less than 5 years decreased by 60 and 47 % from those in use for 5–10 years, respectively; the median NOx and PN EFs of goods vehicles that were in use for less than 5 years decreased from those in use for 5–10 years by 52 and 67 %, respectively. Surprisingly, we found an increase of BC EFs in the newer goods vehicle fleet compared to the 5–10-year old one. The influence of engine maximum power of the measured EFs showed an increase in NOx EF from least to more powerful vehicles with diesel engines. Finally, a disproportionate contribution of high emitters to the total emissions of the measured fleet was found; the top 25 % of emitting diesel cars contributed 63, 47 and 61 % of BC, NOx and PN emissions respectively. With the combination of relatively simple on-road measurements and sophisticated post processing, individual vehicle EF can be determined and useful information about the fleet emissions can be obtained by exactly representing vehicles which contribute disproportionally to vehicle fleet emissions; and monitor how the numerous emission reduction approaches are reflected in on-road driving conditions.

A pure tire pyrolysis oil produced from waste tires was utilized in a modern 4-cylinder, turbocharged and intercooled, automotive Diesel engine. Due to its low cetane number, cetane improvers, external energy addition or increased compression ratios are generally required for its use in Diesel engines. Successful utilization of pure tire pyrolysis oil is also achievable with the addition of pilot injection but limited to mid-to high-load operating range. The first objective of the present study is therefore focused on further extension of the operating range towards lower loads by novel combined application of the exhaust gas recirculation and tailored main injection strategy. As the second objective, the article provides for the first time an in-depth analysis of the particulate emissions of the tire pyrolysis oil measured with two different methods. In this area it identifies and reasons challenges related to determination of the particulate emissions for alternative fuels. The original contribution of the presented approach thus arises from the holistic assessment of interactions between the exhaust gas 2 recirculation ratios, injection parameters and combustion as well as gaseous and particulate emissions formation phenomena.