Naphthalene crystal shape prediction from molecular dynamics simulations

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Computer simulations are often used as support material for science education, as they can engage students through inquiry-based learning, promote their active interaction in the experimentation phase, and help them visualize abstract concepts. For instanc ...

The SMall Aspect Ratio Tokamak (SMART) under commissioning at the University of Seville, Spain, aims to explore confinement properties and possible advantages in confinement for compact/spherical tokamaks operating at negative vs. positive triangularity. T ...

Zoning reform is a crucial tool for cities to adapt to contemporary challenges. However, its implementation remains challenging. Property owners, with a vested interest in the value of their neighborhoods, are sensitive to local developments and the potent ...

Electron cloud continues to be one of the main limiting factors of the Large Hadron Collider (LHC), the biggest accelerator at CERN. These clouds form in the beam chamber when positively charged particles are passing through and cause unwanted effects in b ...

Reinforcement learning (RL) has shown promising results for real-time control systems, including the domain of plasma magnetic control. However, there are still significant drawbacks compared to traditional feedback control approaches for magnetic confinem ...

Anthropogenic modification of natural landscapes to urban environments impacts land-atmosphere interactions in the boundary layer. Ample research has demonstrated the effect of such landscape transitions on development of the urban heat island (UHI), but c ...

Isolated attosecond pulses from an X-ray free-electron laser are in high demand for attosecond science, which enables the probing of electron dynamics by X-ray nonlinear spectroscopy and single-particle imaging. The aim of this thesis is to simulate attos ...

Molecular dynamics simulations are performed to study the crystallization of formamidinium lead iodide. From all-atom simulations of the crystal growth process and the delta-alpha-phase transitions, we try to reveal the formation of various stack-faulted i ...

Accurately representing mixed-phase clouds (MPCs) in global climate models (GCMs) is critical for capturing climate sensitivity and Arctic amplification. Secondary ice production (SIP), can significantly increase ice crystal number concentration (ICNC) in ...

With the advent of the Square Kilometre Array Observatory (SKAO), scientists will be able to directly observe the Epoch of Reionization by mapping the distribution of neutral hydrogen at different redshifts. While physically motivated results can be simula ...

To build biophysically detailed models of brain cells, circuits, and regions, a data-driven approach is increasingly being adopted. This helps to obtain a simulated activity that reproduces the experimentally recorded neural dynamics as faithfully as possi ...

Machine learning is often cited as a new paradigm in control theory, but is also often viewed as empirical and less intuitive for students than classical model-based methods. This is particularly the case for reinforcement learning, an approach that does n ...

To understand how daylight gives shape and life to architectural spaces, whether existing or imagined, requires quantifying its dynamism and energy. Maintaining these details presents a challenge to simulation and analysis methods that flatten data into di ...

We generalize the bulk-synchronous parallel (BSP) processing model to make it better support agent-based simulations. Such simulations frequently exhibit hierarchical structure in their communication patterns which can be exploited to improve performance. ...

Plasma-molecular interactions generate molecular ions which react with the plasma and contribute to detachment through molecular activated recombination (MAR), reducing the ion target flux, and molecular activated dissociation (MAD), both of which create e ...

Background: Simulating the cardiac function requires the numerical solution of multi-physics and multi-scale mathematical models. This underscores the need for streamlined, accurate, and high-performance computational tools. Despite the dedicated endeavors ...

We investigate the mechanics of bistable, hard-magnetic, elastic beams, combining experiments, finite-element modelling (FEM) and a reduced-order theory. The beam is made of a hard magneto-rheological elastomer, comprising two segments with antiparallel ma ...

Simulation is a powerful approach that plays a significant role in science and technology. Computational models that simulate learner interactions and data hold great promise for educational technology as well. Amongst others, simulated learners can be use ...

Microcapsules are appealing containers for delivering active ingredients, such as drugs and cosmetics, or conducting chemical and biological reactions on a small scale. To control the timing and location of release of these encapsulants, the shells of micr ...

Supported vanadia (VOx) is a versatile catalyst for various redox processes where ceria-supported VOx have shown to be particularly active in the oxidative dehydrogenation (ODH) of alcohols. In this work, we clarify the origin of the volcano-shaped ethanol ...

Naphthalene crystal shape prediction from molecular dynamics simulations

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