Chemically aware unitary coupled cluster with ab initio calculations on an ion trap quantum computer: A refrigerant chemicals' application.

Circuit depth reduction is of critical importance for quantum chemistry simulations on current and near term quantum computers. This issue is tackled by introducing a chemically aware strategy for the unitary coupled cluster ansatz. The objective is to use the chemical description of a system to aid in the synthesis of a quantum circuit. We combine this approach with two flavors of symmetry verification for the reduction of experimental noise. These methods enable the use of Quantinuum's System Model H1 ion trap quantum computer for a 6-qubit quantum subspace expansion calculation. We present (i) calculations to obtain methane's optical spectra; (ii) an atmospheric gas reaction simulation involving [CH3⋅-H-OH]‡. Using our chemically aware unitary coupled cluster state-preparation strategy in tandem with state of the art symmetry verification methods, we improve device yield for CH4 at 6 qubits. This is demonstrated by a 90% improvement in two-qubit gate count and a reduction in relative error to 0.2% for electronic energy calculated on System Model H1.

Enhanced surface ozone during the heat wave of 2013 in Yangtze River Delta region, China.

Under the background of global warming, occurrence of heat waves has increased in most part of Europe, Asia and Australia along with enhanced ozone level. In this paper, observational air temperature and surface ozone in the Yangtze River Delta (YRD) region of China during summer of 2013, and the regional chemistry-climate model (RegCM-CHEM4) were applied to explore the relationship between heat wave and elevated ground-level ozone. Observations indicated that YRD experienced severe heat waves with maximum temperature up to 41.1°C, 6.1°C higher than the definition of heat wave in China, and can last for as long as 27days. Maximum ozone reached 160.5ppb, exceeding the national air quality standard (secondary level) as 74.7ppb. Moreover, ozone was found to increase at a rate of 4-5ppbK-1 within the temperature range of 28-38°C, but decrease by a rate of -1.3~-1.7ppbK-1 under extremely high temperature. A typical heat wave case (HW: 24/7-31/7) and non-heat wave case (NHW: 5/6-12/6) were selected to investigate the mechanism between heavy ozone and heat waves. It was found that chemical reactions play the most important role in ozone formation during HW days, which result in 12ppb ozone enhancement compared to NHW days. Chemical formation of ozone can be influenced by several factors. During heat waves, a more stagnant condition, controlled by anti-cyclone with sink airflow, led to less water vapor in YRD from south and contributed to less cloud cover, which favored a strong solar radiation environment and ozone significantly increasing. High temperature also slightly promote the effect of vertical turbulence and horizontal advection, which beneficial to ozone remove, but the magnitude is much smaller than chemical effect. Our study suggests that the chemical reaction will potentially lead to substantial elevated ozone in a warmer climate, which should be taken into account in future ozone related issues.

Study of heat-stress levels in naturally ventilated sheep barns during heat waves: development and assessment of regression models.

It is well documented that heat-stress burdens sheep welfare and productivity. Peak heat-stress levels are observed when high temperatures prevail, i.e. during heat waves; however, continuous measurements inside livestock buildings are not usually available for long periods so as to study the variation of summer heat-stress levels for several years, especially during extreme hot weather. Α methodology to develop a long time series of summer temperature and relative humidity inside naturally ventilated sheep barns is proposed. The accuracy and the transferability of the developed linear regression models were verified. Temperature Humidity Index (THI) was used to assess sheep's potential heat-stress. Τhe variation of THI inside a barn during heat wave and non-heat wave days was examined, and the results were comparatively assessed. The analysis showed that sheep were exposed to moderate, severe, and extreme severe heat-stress in 10, 21 and 66 % of hours, respectively, during heat wave days, while the corresponding values during non-heat wave days were 14, 33 and 43 %, respectively. The heat load on sheep was much higher during heat wave events than during non-heat wave periods. Additionally, based on the averaged diurnal variation of THI, it was concluded that extreme severe heat-stress conditions were prevailing between 1000 and 2400 hours local time during heat wave days. Cool off night periods were never and extremely rarely detected during heat wave and non-heat wave days, respectively.