Scientific Modeling and simulations

Showcases the conceptual advantages of modeling which, coupled with the unprecedented computing power through simulations, allow scientists to tackle the formibable problems of our society, such as the search for hydrocarbons, understanding the structure of a virus, or the intersection between simulations and real data in extreme environment

Interaction between point defects and edge dislocation in BCC iron

We present results of atomistic simulations of the interaction between self interstitial atoms and vacancies with edge dislocations in BCC iron. The calculations are carried out using molecular dynamics with an energy minimization scheme based on the quasi-Newton approach and use the Finnis-Sinclair interatomic potential for BCC iron developed by Ackland et al. Large anisotropy in the strain field of self interstitials is observed and it causes strong interaction with edge dislocations even when the defect is located on the dislocation glide plane. For vacancies, the relaxation volume is smaller and much more isotropic, which results in a far weaker interaction with the dislocation. A temperature dependent capture radius for vacancies and self interstitials is extracted from the simulations. The difference between the capture radii of vacancies and self interstitials is used to define the sink strength of the dislocation. Large deviations are observed from the predictions of elasticity based on treating point defects as isotropic dilatational centers. Further, the capture radius of edge dislocations in BCC iron is observed to be small and is of the order of l-3 nm for self interstitials

Fate of nutrients during hydrothermal treatment of food waste

Hydrothermal carbonization was evaluated as a food waste valorization strategy to obtain hydrochar and recover nutrients. In the hydrothermal treatment, the temperature (170–230 °C), reaction time (5–60 min), and addition of HCl (0.1–0.5 M) during the reaction were analyzed. Compared to the feedstock, hydrochar showed an increase in fixed carbon (greater than 45%) and a decrease in ash content (<7%), along with a higher heating value (18.6–26.2 MJ/kg), which would allow for its application as a biofuel for industry according to ISO/TS 17225–8. The hydrochar obtained using plain carbonization showed 75% P and 40% N of the feedstock content, whereas the HCl-mediated treatment (0.5 M) solubilized most of the P, K, and N in the process water (98% P as PO4-P, 98% K, and the total N content as NH4-N (16%) and organic-N) operating at 170 °C for 60 min.The authors greatly appreciate funding from Spanish MICINN (Project PID2019-108445RB-I00) and Madrid Regional Government (Project S2018/EMT-4344). A. Sarrion wishes to thank the Spanish MICINN and ESF for a research grant (BES-2017-081515). The authors thank Silvia Rodríguez for her valuable hel

Co-hydrothermal carbonization of swine manure and lignocellulosic waste: a new strategy for the integral valorization of biomass wastes

Co-hydrothermal carbonization (co-HTC) is a promising strategy to improve hydrothermal carbonization (HTC) of low-quality wastes. HTC of swine manure (SM), with high N (2.9 wt%), S (0.7 wt%) and ash (22.6 wt%) contents, as well as low C (35.6 wt%) and higher heating value (HHV; 14.3 MJ kg−1), resulted in a hydrochar with unsuitable characteristics as a solid fuel. Co-HTC of SM and garden and park waste (GPW) improved hydrochar properties (C content (43 – 48 wt%) and HHV (18 – 20 MJ kg−1), and decreased N (∼2 wt%), S (50 wt%) during co-HTC resulted in a hydrochar similar to that obtained from GPW. The co-HTC increased nutrient migration to the process water, which allowed the precipitation of salt with high P (7.8 wt%) and negligible heavy metal content. Anaerobic digestion of co-HTC process water allowed high organic matter removal (up to 65%), and methane production (315 – 325 mL CH4 g-1CODadded). Gross energy recovery by HTC and anaerobic digestion was 5 – 6-fold higher than anaerobic treatment of feedstocks. Therefore, co-HTC of SM and GPW with a ratio > 50% GPW proved to be a suitable approach to valorize and manage SM and obtain value-added products (hydrochar, mineral fertilizer and methane)Authors greatly appreciate funding from Spain’s MICINN (PID2019- 108445RB-I00), MINECO (PDC2021-120755-I00 and TED2021- 130287B-I00), Madrid Regional Government (Project S2018/EMT4344), and Grupo Kerbest Company. R.P. Ipiales acknowledges the financial support from the Community of Madrid (IND2019/ AMB17092) and Arquimea Agrotech Compan

Energy recovery from garden and park waste by hydrothermal carbonisation and anaerobic digestion

Hydrothermal carbonisation (HTC) can transform wet lignocellulosic biomass, which is not considered an effective biofuel for energy production at the industrial level, into a carbonaceous product called hydrochar (HC) that is suitable for combustion and a process water (PW). PW is an interesting by-product that can be valorised for biogas production via anaerobic digestion (AD). This study presents a new approach for the valorisation of garden and park wastes (GPW) by integrating HTC to generate HC for energy production, while PW is subjected to AD for biogas production. The hydrothermal treatment was performed at 180, 210, and 230 °C, yielding HC with improved physicochemical properties, such as an elevated higher heating value (21–25 MJ kg−1); low ash (<5 wt.%), nitrogen (1.3 wt.%), and sulphur (0.2 wt.%) contents; better fuel ratio (0.4–0.6); and a broad comprehensive combustibility index (8.0×10−7 to 9.6×10−7 min−2 °C−3). AD of the generated PW was conducted under mesophilic conditions (35 °C), resulting in a methane production in the range of 253–326 mL g−1 CODadded and COD removal of up to 65%. The combination of HTC and AD allowed the recovery of 91% and 94% of the energy content feedstock, as calculated from the combustion of HC and methane, respectivelyThe authors gratefully acknowledge funding from Spain’s MINECO (PID2019-108445RB-I00; PDC2021-120755-I00) and the Comunidad de Madrid (Project S2018/EMT-4344). R. P. Ipiales acknowledges financial support from the Comunidad de Madrid (IND2019/AMB-17092) and the Arquimea-Agrotech Compan

The effect of electronic energy loss on the dynamics of thermal spikes in Cu

We present results of a molecular dynamics simulation study of the effect of electron-ion interactions on the dynamics of the thermal spike in Cu. Interatomic forces are described with a modified embedded atom method potential. We show that the electron-ion interaction acts to reduce the lifetime of the thermal spike and therefore the amount of atomic rearrangement that takes place in energetic displacement cascades in Cu. The results point toward the important effect that inelastic energy losses might have on the dynamics of displacement cascades in the subcascade energy regime where the lifetime of the thermal spike is expected to exceed the electron-phonon coupling tim

Chemistry and Materials Science 2004 Annual Report, Preview Edition

Thriving from change is a constant element at LLNL. Through our commitment to scientific accomplishments, we have met the challenges posed by our evolving missions in 2004. It is the scientific breakthroughs that substantiate our strategic directions. Investments based on our strategic directions are bearing fruit, as illustrated in this preview of the 2004 Annual Report. We describe how our science is built around a strategic plan with four organizing themes: {sm_bullet} Materials properties and performance under extreme conditions {sm_bullet} Chemistry under extreme conditions and chemical engineering in support of national-security programs {sm_bullet} Science supporting national objectives at the intersection of chemistry, materials science, and biology {sm_bullet} Applied nuclear science for human health and national security We are particularly pleased with achievements within the 'intersection of chemistry, materials science, and biology,' an emerging area of science that may reshape the landscape of our national-security mission. CMS continues to have an unambiguous role both as a technology leader and as a partner for all of the four theme areas. We look forward to expanding the frontiers of science and continuing our partnership with the worldwide scientific community, as we firmly respond to the changing environment with agility and flexibility

Study of two approaches for the process water management from hydrothermal carbonization of swine manure: Anaerobic treatment and nutrient recovery

Hydrothermal carbonization (HTC) is a promising alternative to transform biomass waste into a solid carbonaceous material (hydrochar) and a process water with potential for material and energy recovery. In this study, two alternatives for process water treatment by conventional and acid-assisted HTC of swine manure are discussed. Process water from conventional HTC at 180 °C showed high biodegradability (55% COD removal) and methane production (∼290 mL STP CH4 g−1 CODadded) and the treatment in an upflow anaerobic sludge blanket reactor allowed obtaining a high methane production yield (1.3 L CH4 L−1 d−1) and COD removal (∼70%). The analysis of the microbiota showed a high concentration of Synergistota and Firmicutes phyla, with high degradation of organic nitrogen-containing organic compounds. Acid-assisted HTC proved to be a viable option for nutrient recovery (migration of 83% of the P to the process water), which allowed obtaining a solid salt by chemical precipitation with Mg(OH)2 (NPK of 4/4/0.4) and MgCl2 (NPK 8/17/0.5), with a negligible content of heavy metals. The characteristics of the precipitated solid complied with the requirements of European Regulation (2019)/1009 for fertilizers and amendments in agricultural soils, being a suitable alternative for the recycling of nutrients from wastesTED2021-130287B-I00, PDC 2021-120755-I0