Interactive Chemical Reactivity Exploration

Elucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is, despite the remarkable progress in quantum chemistry, still a major challenge. Black-box search methods to find intermediates and transition-state structures might fail in such situations because of the high-dimensionality of the potential energy surface. Here, we propose the concept of interactive chemical reactivity exploration to effectively introduce the chemist's intuition into the search process. We employ a haptic pointer device with force-feedback to allow the operator the direct manipulation of structures in three dimensions along with simultaneous perception of the quantum mechanical response upon structure modification as forces. We elaborate on the details of how such an interactive exploration should proceed and which technical difficulties need to be overcome. All reactivity-exploration concepts developed for this purpose have been implemented in the Samson programming environment.Comment: 36 pages, 14 figure

Electrostatic Friction Displays to Enhance Touchscreen Experience

Touchscreens are versatile devices that can display visual content and receive touch input, but they lack the ability to provide programmable tactile feedback. This limitation has been addressed by a few approaches generally called surface haptics technology. This technology modulates the friction between a user’s fingertip and a touchscreen surface to create different tactile sensations when the finger explores the touchscreen. This functionality enables the user to see and feel digital content simultaneously, leading to improved usability and user experiences. One major approach in surface haptics relies on the electrostatic force induced between the finger and an insulating surface on the touchscreen by supplying high AC voltage. The use of AC also induces a vibrational sensation called electrovibration to the user. Electrostatic friction displays require only electrical components and provide uniform friction over the screen. This tactile feedback technology not only allows easy and lightweight integration into touchscreen devices but also provides dynamic, rich, and satisfactory user interfaces. In this chapter, we review the fundamental operation of the electrovibration technology as well as applications have been built upon

A novel haptic model and environment for maxillofacial surgical operation planning and manipulation

This paper presents a practical method and a new haptic model to support manipulations of bones and their segments during the planning of a surgical operation in a virtual environment using a haptic interface. To perform an effective dental surgery it is important to have all the operation related information of the patient available beforehand in order to plan the operation and avoid any complications. A haptic interface with a virtual and accurate patient model to support the planning of bone cuts is therefore critical, useful and necessary for the surgeons. The system proposed uses DICOM images taken from a digital tomography scanner and creates a mesh model of the filtered skull, from which the jaw bone can be isolated for further use. A novel solution for cutting the bones has been developed and it uses the haptic tool to determine and define the bone-cutting plane in the bone, and this new approach creates three new meshes of the original model. Using this approach the computational power is optimized and a real time feedback can be achieved during all bone manipulations. During the movement of the mesh cutting, a novel friction profile is predefined in the haptical system to simulate the force feedback feel of different densities in the bone

Using high resolution displays for high resolution cardiac data

The ability to perform fast, accurate, high resolution visualization is fundamental to improving our understanding of anatomical data. As the volumes of data increase from improvements in scanning technology, the methods applied to rendering and visualization must evolve. In this paper we address the interactive display of data from high resolution MRI scanning of a rabbit heart and subsequent histological imaging. We describe a visualization environment involving a tiled LCD panel display wall and associated software which provide an interactive and intuitive user interface. The oView software is an OpenGL application which is written for the VRJuggler environment. This environment abstracts displays and devices away from the application itself, aiding portability between different systems, from desktop PCs to multi-tiled display walls. Portability between display walls has been demonstrated through its use on walls at both Leeds and Oxford Universities. We discuss important factors to be considered for interactive 2D display of large 3D datasets, including the use of intuitive input devices and level of detail aspects

A GPU-accelerated immersive audio-visual framework for interaction with molecular dynamics using consumer depth sensors

© the Partner Organisations 2014. With advances in computational power, the rapidly growing role of computational/simulation methodologies in the physical sciences, and the development of new human-computer interaction technologies, the field of interactive molecular dynamics seems destined to expand. In this paper, we describe and benchmark the software algorithms and hardware setup for carrying out interactive molecular dynamics utilizing an array of consumer depth sensors. The system works by interpreting the human form as an energy landscape, and superimposing this landscape on a molecular dynamics simulation to chaperone the motion of the simulated atoms, affecting both graphics and sonified simulation data. GPU acceleration has been key to achieving our target of 60 frames per second (FPS), giving an extremely fluid interactive experience. GPU acceleration has also allowed us to scale the system for use in immersive 360° spaces with an array of up to ten depth sensors, allowing several users to simultaneously chaperone the dynamics. The flexibility of our platform for carrying out molecular dynamics simulations has been considerably enhanced by wrappers that facilitate fast communication with a portable selection of GPU-accelerated molecular force evaluation routines. In this paper, we describe a 360°atmospheric molecular dynamics simulation we have run in a chemistry/physics education context. We also describe initial tests in which users have been able to chaperone the dynamics of 10-alanine peptide embedded in an explicit water solvent. Using this system, both expert and novice users have been able to accelerate peptide rare event dynamics by 3-4 orders of magnitude. This journal i

Design and development of a VR system for exploration of medical data using haptic rendering and high quality visualization

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Anchoring In Action: Manual Estimates Of Slant Are Powerfully Biased Toward Initial Hand Orientation And Are Correlated With Verbal Report

People verbally overestimate hill slant by approximately 15 degrees to 25 degrees, whereas manual estimates (e. g., palm board measures) are thought to be more accurate. The relative accuracy of palm boards has contributed to the widely cited theoretical claim that they tap into an accurate, but unconscious, motor representation of locomotor space. In the current work, 4 replications (total N = 204) carried out by 2 different laboratories tested an alternative anchoring hypothesis that manual action measures give low estimates because they are always initiated from horizontal. The results of all 4 replications indicate that the bias from response anchoring can entirely account for the difference between manual and verbal estimates. Moreover, consistent correlations between manual and verbal estimates given by the same observers support the conclusion that both measures are based on the same visual representation. Concepts from the study of judgment under uncertainty apply even to action measures in information rich environments