Neural network atomistic potentials for global energy minima search in carbon clusters.

The global energy optimization problem is an acute and important problem in chemistry. It is crucial to know the geometry of the lowest energy isomer (global minimum, GM) of a given compound for the evaluation of its chemical and physical properties. This problem is especially relevant for atomic clusters. Due to the exponential growth of the number of local minima geometries with the increase of the number of atoms in the cluster, it is important to find a computationally efficient and reliable method to navigate the energy landscape and locate a true global minima structure. Newly developed neural network (NN) atomistic potentials offer a numerically efficient and relatively accurate approach for molecular structure optimization. An important question that needs to be answered is "Can NN potentials, trained on a given set, represent the potential energy surface (PES) of a neighboring domain?". In this work, we tested the applicability of ANI-1ccx and ANI-nr NN atomistic potentials for the global minima optimization of carbon clusters Cn (n = 3-10). We showed that with the introduction of the cluster connectivity restriction and consequent DFT or ab initio calculations, ANI-1ccx and ANI-nr can be considered as robust PES pre-samplers that can capture the GM structure even for large clusters such as C20.

Ambient Electromagnetic Radiation as a Predictor of Honey Bee (Apis mellifera) Traffic in Linear and Non-Linear Regression: Numerical Stability, Physical Time and Energy Efficiency.

Since bee traffic is a contributing factor to hive health and electromagnetic radiation has a growing presence in the urban milieu, we investigate ambient electromagnetic radiation as a predictor of bee traffic in the hive's vicinity in an urban environment. To that end, we built two multi-sensor stations and deployed them for four and a half months at a private apiary in Logan, UT, USA. to record ambient weather and electromagnetic radiation. We placed two non-invasive video loggers on two hives at the apiary to extract omnidirectional bee motion counts from videos. The time-aligned datasets were used to evaluate 200 linear and 3,703,200 non-linear (random forest and support vector machine) regressors to predict bee motion counts from time, weather, and electromagnetic radiation. In all regressors, electromagnetic radiation was as good a predictor of traffic as weather. Both weather and electromagnetic radiation were better predictors than time. On the 13,412 time-aligned weather, electromagnetic radiation, and bee traffic records, random forest regressors had higher maximum R2 scores and resulted in more energy efficient parameterized grid searches. Both types of regressors were numerically stable.

Integration of Scales and Cameras in Nondisruptive Electronic Beehive Monitoring: On the Within-Day Relationship of Hive Weight and Traffic in Honeybee (Apis mellifera) Colonies in Langstroth Hives in Tucson, Arizona, USA.

The relationship between beehive weight and traffic is a fundamental open research problem for electronic beehive monitoring and digital apiculture, because weight and traffic affect many aspects of honeybee (Apis mellifera) colony dynamics. An investigation of this relationship was conducted with a nondisruptive two-sensor (scale and camera) system on the weight and video data collected on six Apis mellifera colonies in Langstroth hives at the USDA-ARS Carl Hayden Bee Research Center in Tucson, Arizona, USA, from 15 May to 15 August 2021. Three hives had positive and two hives had negative correlations between weight and traffic. In one hive, weight and traffic were uncorrelated. The strength of the correlation between weight and traffic was stronger for longer time intervals. The traffic spread and mean, when taken separately, did not affect the correlation between weight and traffic more significantly than the exact traffic counts from videos. Lateral traffic did not have a significant impact on weight.

DFT Study of Microsolvated [NO3·(H2O)n]- (n = 1-12) Clusters and Molecular Dynamics Simulation of Nitrate Solution.

Investigation of the process of the NO3- anion solvation is central to understanding the chemical and physical properties of its aqueous solutions. The importance of this topic can be seen in atmospheric chemistry, as well as in nuclear waste processing research. In this work, we used a particle swarm optimization technique driven by density functional theory to sample the potential energy surface of various microsolvated [NO3·(H2O)n]- (n = 1-12) clusters. We found that the charge transfer plays a crucial role in the stabilization of the investigated species. Moreover, by conducting ab initio molecular dynamics simulations, we showed that at low concentrations (∼0.2 M) the NO3- species tend to be located on the surface of water solution. We also observed that the contact ion pair K+-NO3- undergoes a fast dissociation and each of the ions is solvated separately. As a result, from our calculations, we expect that at low concentration there could be oppositely signed concentration gradients for NO3- and K+ ions in a thin water film.