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Chen, Y

Publications and source records attributed to Chen, Y.

First-order preemptive Ising-nematic transition in K5Fe4Ag6Te10

Employing inelastic x-ray scattering and neutron scattering techniques, we observed nematic and magnetic phase transitions with distinct characters in K5Fe4Ag6Te10. Upon cooling, the nematic order undergoes a strongly first-order phase transition followed by a magnetic transition at TN≈34.7K that is consistent with a second-order transition. The temperature difference between these two phase transitions is ∼1.0(8) K. The observed phenomenon can be attributed to a distinctive first-order preemptive Ising-nematic transition, a characteristic unique to a quasi-two-dimensional scenario marked by strong out-of-plane spatial anisotropy due to weak coupling. Our studies establish K5Fe4Ag6Te10 as the first material in the family of iron pnictides and chalcogenides that possesses a nematic tricritical point preceding the magnetic one upon decreasing nematic coupling.

Giles-Donovan, N↗

NWChem: Past, present, and future

Specialized computational chemistry packages have permanently reshaped the landscape of chemical sciences by providing tools to support and guide the experimental effort and for prediction of chemical and materials properties. In this regard, a special role has been played by electronic structure packages where complex chemical and materials processes can be modeled using first-principle-driven methodologies. Over the last few decades, the rapid development of computing technologies and a tremendous increase in computational power has offered a unique chance to study complex chemical transformations using sophisticated and predictive many-body techniques to describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, a critical role has been played by novel parallel algorithms capable of taking advantage of computational resources to address polynomial scaling of electronic structure methods. NWChem was among the first electronic structure codes that focused on delivering scalable performance for electronic structure simulations. Herein, we briefly review the NWChem suite of computational codes including its history, design principles, parallel tools, current capabilities, outreach and outlook.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Center for Frontiers of Subsurface Energy Security (Final Report)

For the past two decades a slowly growing consensus has been that rising temperature is being caused by increases in carbon dioxide (CO 2 ) in the Earth’s atmosphere. What is less consensual is what to do about it. Solutions range from reducing emissions to various ways to capture CO 2 (from effluents of power plants, as plants, etc.) and store it away from the atmosphere. The problem is of such magnitude that it is likely that we will need many methods. Also some methods would cause draconian harm to global economies. This work is about the storage part of the reducing of CO 2 in the atmosphere. There have been many methods proposed for storing CO 2 : in vegetation, at the bottom of oceans, in land farms, and in subsurface formations. The latter is particularly prominent given the large estimated volume in porous formation in the Earth, and the 50-year old experience in injecting CO 2 for enhanced oil recovery. This report is about the science behind subsurface storage, called here geological carbon storage or GCS. Effective GCS requires that billions of metric tons of CO 2 be injected into storage reservoirs annually. GCS feasibility requires balancing the opposing impacts of large emplacement (injection) rates without compromising caprock seal integrity during injection. Once injected, the challenge is to assure the injected CO 2 remains permanently stored. Under most conditions, CO 2 is in a supercritical state, or scCO 2 . scCO 2 is immiscible with the subsurface brine and has a factor of ten smaller viscosity, leading to the development of two-phase fluid flow and scCO 2 bypassing. After the injection of large volumes of scCO 2 , the pore pressure, state of stress, chemical, thermal, and biological steady-state or equilibrium conditions in the subsurface are disrupted, which may lead to unpredictable behavior because the responses to these changes are often non-linear. Current challenges for efficient and reliable scCO 2 storage are: (1) sustaining large injection rates; (2) using available pore space efficiently, and (3) controlling undesired or unexpected behavior, such as scCO 2 leakage. Various aspects of these challenges are addressed by collaborative projects within Center for Frontiers in Subsurface Energy Security (CFSES). Challenge 1 – Sustaining large storage rates. To offset the annual CO 2 emissions of in the United States, ~7 billion metric tons of CO 2 must be injected into the storage reservoirs annually. Injected CO 2 forms a plume that starts spreading, displacing originally resident brine, though inefficiently so. Because of its low viscosity, and buoyant forces, a CO 2 plume rises to the reservoir rock-caprock interface. Injecting large volumes of scCO 2 at sufficiently high rates into subsurface storage formations leads to increases in pore pressures, potential expansion of the reservoir rock, and may result in fracturing of the reservoir rock and/or caprock. CFSES research uses existing and new experimental and modeling approaches to identify chemical-physical controls on the permeability and pore pressure dynamics, anticipating geomechanical (fracturing) events, predicting multi-phase flow patterns and trapping of CO 2 . Challenge 2 – Using pore space with unprecedented efficiency. Since large volumes of scCO 2 are to be stored, the volume available in storage reservoirs must be used efficiently. Storage efficiency is defined as a fraction of pore space occupied by carbon dioxide. Current estimates are that less than 5 percent of available pore volume is available for storage because scCO 2 , having a smaller density and viscosity than reservoir brine, tends to form viscous fingers, and bypass available pore space. This flow regime results in a CO 2 plume spreading over large areas in subsurface. The research goal in Challenge 2 is to advance the fundamental understanding of two-phase flow through porous media, including molecular-to meter- scale experimental and modeling approaches. This work leads to novel strategies to ensure that injected CO 2 occupies more than 5% of the pore space, ideally up to 50%. Challenge 3 – Controlling undesired or unexpected behavior. Following the injection of scCO 2 , the subsurface reservoir re-equilibrates to different physical and chemical states. This re-equilibration in space and time could lead to unexpected and/or undesired behavior: fracturing of reservoir rock and/or caprock, development of preferential flow paths, CO 2 leakage (to the surface or overlaying fresh water reservoirs), induced seismicity, and activation of faults. One of the main research goals of CFSES was to advance the fundamental understanding of how individual chemical and physical processes are coupled. We particularly focused on the chemical-mechanical coupling, and flow-mechanical coupling. We collected experimental and modeling data to determine the temporal and spatial scales of the coupled processes, which may lead to pore collapse caused by creep, activation of fractures and faults, chemically-induced fracture propagation, and self-focusing of scCO 2 flow.

54 ENVIRONMENTAL SCIENCES↗

The BayREN Integrated Commercial Retrofits (BRICR) Project: An Introduction and Preliminary Results

BayREN Integrated Commercial Retrofits (BRICR) is a DOE-funded project which aims to enhance the capacity of energy efficiency programs to recruit participants, develop retrofits, and measure outcomes in small and medium-sized commercial buildings, a sector notoriously hard to reach and expensive to serve, that accounts for 2/3 of US commercial floor space. To address these barriers, BRICR leverages existing incentives, financing, data, and open source software to facilitate two paths for comprehensive improvements: a deep energy retrofit, or serial upgrades integrated into capital improvement and maintenance cycles. BRICR is developing an integrated workflow for iterative energy modeling of commercial buildings for city energy program managers and auditors - starting with mass building-scale simulation based on public records and proceeding through audit, retrofit, and measurement and verification stages. BRICR builds on existing tools including LBNL’s CBES, NREL’s OpenStudio, PNNL’s Audit Template, and DOE’s BuildingSync and SEED PlatformTM. At each stage, BRICR uses available information to inform simulations (starting with public records but iteratively augmented with observations from energy program staff) to improve the quality of the models that inform decision making. This paper presents initial results from energy models of 1699 office and retail buildings in San Francisco. Building stock data from public records were translated to create a BuildingSync file for each building which was stored in SEED. Each BuildingSync file was then translated to multiple OpenStudio Workflow files for EnergyPlus simulation to estimate energy savings of energy conservation measures (ECM). Energy savings predictions for each ECM were written back to an updated BuildingSync file for each building and re-uploaded to SEED. The distribution of baseline energy simulations was calibrated against the publicly disclosed distribution of energy benchmarking data to increase confidence in results.

Piette, M↗