The ReaxFF reactive force-field : development, applications and future directions

The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Methods based on the principles of quantum mechanics (QM), while offering valuable theoretical guidance at the electronic level, are often too computationally intense for simulations that consider the full dynamic evolution of a system. Alternatively, empirical interatomic potentials that are based on classical principles require significantly fewer computational resources, which enables simulations to better describe dynamic processes over longer timeframes and on larger scales. Such methods, however, typically require a predefined connectivity between atoms, precluding simulations that involve reactive events. The ReaxFF method was developed to help bridge this gap. Approaching the gap from the classical side, ReaxFF casts the empirical interatomic potential within a bond-order formalism, thus implicitly describing chemical bonding without expensive QM calculations. This article provides an overview of the development, application, and future directions of the ReaxFF method

Spacelab software development and integration concepts study report, volume 1

The proposed software guidelines to be followed by the European Space Research Organization in the development of software for the Spacelab being developed for use as a payload for the space shuttle are documented. Concepts, techniques, and tools needed to assure the success of a programming project are defined as they relate to operation of the data management subsystem, support of experiments and space applications, use with ground support equipment, and for integration testing

An Open-Source Simulator for Cognitive Robotics Research: The Prototype of the iCub Humanoid Robot Simulator

This paper presents the prototype of a new computer simulator for the humanoid robot iCub. The iCub is a new open-source humanoid robot developed as a result of the “RobotCub” project, a collaborative European project aiming at developing a new open-source cognitive robotics platform. The iCub simulator has been developed as part of a joint effort with the European project “ITALK” on the integration and transfer of action and language knowledge in cognitive robots. This is available open-source to all researchers interested in cognitive robotics experiments with the iCub humanoid platform

Resolving transition metal chemical space: feature selection for machine learning and structure-property relationships

Machine learning (ML) of quantum mechanical properties shows promise for accelerating chemical discovery. For transition metal chemistry where accurate calculations are computationally costly and available training data sets are small, the molecular representation becomes a critical ingredient in ML model predictive accuracy. We introduce a series of revised autocorrelation functions (RACs) that encode relationships between the heuristic atomic properties (e.g., size, connectivity, and electronegativity) on a molecular graph. We alter the starting point, scope, and nature of the quantities evaluated in standard ACs to make these RACs amenable to inorganic chemistry. On an organic molecule set, we first demonstrate superior standard AC performance to other presently-available topological descriptors for ML model training, with mean unsigned errors (MUEs) for atomization energies on set-aside test molecules as low as 6 kcal/mol. For inorganic chemistry, our RACs yield 1 kcal/mol ML MUEs on set-aside test molecules in spin-state splitting in comparison to 15-20x higher errors from feature sets that encode whole-molecule structural information. Systematic feature selection methods including univariate filtering, recursive feature elimination, and direct optimization (e.g., random forest and LASSO) are compared. Random-forest- or LASSO-selected subsets 4-5x smaller than RAC-155 produce sub- to 1-kcal/mol spin-splitting MUEs, with good transferability to metal-ligand bond length prediction (0.004-5 {\AA} MUE) and redox potential on a smaller data set (0.2-0.3 eV MUE). Evaluation of feature selection results across property sets reveals the relative importance of local, electronic descriptors (e.g., electronegativity, atomic number) in spin-splitting and distal, steric effects in redox potential and bond lengths.Comment: 43 double spaced pages, 11 figures, 4 table

Big system: Interactive graphics for the engineer

The BCS Interactive Graphics System (BIG System) approach to graphics was presented, along with several significant engineering applications. The BIG System precompiler, the graphics support library, and the function requirements of graphics applications are discussed. It was concluded that graphics standardization and a device independent code can be developed to assure maximum graphic terminal transferability

Evolved embodied phase coordination enables robust quadruped robot locomotion

Overcoming robotics challenges in the real world requires resilient control systems capable of handling a multitude of environments and unforeseen events. Evolutionary optimization using simulations is a promising way to automatically design such control systems, however, if the disparity between simulation and the real world becomes too large, the optimization process may result in dysfunctional real-world behaviors. In this paper, we address this challenge by considering embodied phase coordination in the evolutionary optimization of a quadruped robot controller based on central pattern generators. With this method, leg phases, and indirectly also inter-leg coordination, are influenced by sensor feedback.By comparing two very similar control systems we gain insight into how the sensory feedback approach affects the evolved parameters of the control system, and how the performances differs in simulation, in transferal to the real world, and to different real-world environments. We show that evolution enables the design of a control system with embodied phase coordination which is more complex than previously seen approaches, and that this system is capable of controlling a real-world multi-jointed quadruped robot.The approach reduces the performance discrepancy between simulation and the real world, and displays robustness towards new environments.Comment: 9 page

SAFT-γ force field for the simulation of molecular fluids: 4. A single-site coarse-grained model of water applicable over a wide temperature range

In this work, we develop coarse-grained (CG) force fields for water, where the effective CG intermolecular interactions between particles are estimated from an accurate description of the macroscopic experimental vapour-liquid equilibria data by means of a molecular-based equation of state. The statistical associating fluid theory for Mie (generalised Lennard-Jones) potentials of variable range (SAFT-VR Mie) is used to parameterise spherically symmetrical (isotropic) force fields for water. The resulting SAFT-γ CG models are based on the Mie (8-6) form with size and energy parameters that are temperature dependent; the latter dependence is a consequence of the angle averaging of the directional polar interactions present in water. At the simplest level of CG where a water molecule is represented as a single bead, it is well known that an isotropic potential cannot be used to accurately reproduce all of the thermodynamic properties of water simultaneously. In order to address this deficiency, we propose two CG potential models of water based on a faithful description of different target properties over a wide range of temperatures: our CGW1-vle model is parameterised to match the saturated-liquid density and vapour pressure; our other CGW1-ift model is parameterised to match the saturated-liquid density and vapour-liquid interfacial tension. A higher level of CG corresponding to two water molecules per CG bead is also considered: the corresponding CGW2-bio model is developed to reproduce the saturated-liquid density and vapour-liquid interfacial tension in the physiological temperature range, and is particularly suitable for the large-scale simulation of bio-molecular systems. A critical comparison of the phase equilibrium and transport properties of the proposed force fields is made with the more traditional atomistic models