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

Haptic Rendering of Hyperelastic Models with Friction

International audience— This paper presents an original method for inter-actions' haptic rendering when treating hyperelastic materials. Such simulations are known to be difficult due to the non-linear behavior of hyperelastic bodies; furthermore, haptic constraints enjoin contact forces to be refreshed at least at 1000 updates per second. To enforce the stability of simulations of generic objects of any range of stiffness, this method relies on implicit time integration. Soft tissues dynamics is simulated in real time (20 to 100 Hz) using the Multiplicative Jacobian Energy Decomposition (MJED) method. An asynchronous preconditioner, updated at low rates (1 to 10 Hz), is used to obtain a close approximation of the mechanical coupling of interactions. Finally, the contact problem is linearized and, using a specific-loop, it is updated at typical haptic rates (around 1000 Hz) allowing this way new simulations of prompt stiff-contacts and providing a continuous haptic feedback as well

Asynchronous haptic simulation of contacting deformable objects with variable stiffness

International audienceAbstract--This paper presents a new asynchronous approach for haptic rendering of deformable objects. When stiff nonlinear deformations take place, they introduce important and rapid variations of the force sent to the user. This problem is similar to the stiff virtual wall for which a high refresh rate is required to obtain a stable haptic feedback. However, when dealing with several interacting deformable objects, it is usually impossible to simulate all objects at high rates. To address this problem we propose a quasi-static framework that allows for stable interactions of asynchronously computed deformable objects. In the proposed approach, a deformable object can be computed at high refresh rates, while the remaining deformable virtual objects remain computed at low refresh rates. Moreover, contacts and other constraints between the different objects of the virtual environment are accurately solved using a shared Linear Complementarity Problem (LCP). Finally, we demonstrate our method on two test cases: a snap-in example involving non-linear deformations and a virtual thread interacting with a deformable object

Articular human joint modelling

Copyright @ Cambridge University Press 2009.The work reported in this paper encapsulates the theories and algorithms developed to drive the core analysis modules of the software which has been developed to model a musculoskeletal structure of anatomic joints. Due to local bone surface and contact geometry based joint kinematics, newly developed algorithms make the proposed modeller different from currently available modellers. There are many modellers that are capable of modelling gross human body motion. Nevertheless, none of the available modellers offer complete elements of joint modelling. It appears that joint modelling is an extension of their core analysis capability, which, in every case, appears to be musculoskeletal motion dynamics. It is felt that an analysis framework that is focused on human joints would have significant benefit and potential to be used in many orthopaedic applications. The local mobility of joints has a significant influence in human motion analysis, in understanding of joint loading, tissue behaviour and contact forces. However, in order to develop a bone surface based joint modeller, there are a number of major problems, from tissue idealizations to surface geometry discretization and non-linear motion analysis. This paper presents the following: (a) The physical deformation of biological tissues as linear or non-linear viscoelastic deformation, based on spring-dashpot elements. (b) The linear dynamic multibody modelling, where the linear formulation is established for small motions and is particularly useful for calculating the equilibrium position of the joint. This model can also be used for finding small motion behaviour or loading under static conditions. It also has the potential of quantifying the joint laxity. (c) The non-linear dynamic multibody modelling, where a non-matrix and algorithmic formulation is presented. The approach allows handling complex material and geometrical nonlinearity easily. (d) Shortest path algorithms for calculating soft tissue line of action geometries. The developed algorithms are based on calculating minimum ‘surface mass’ and ‘surface covariance’. An improved version of the ‘surface covariance’ algorithm is described as ‘residual covariance’. The resulting path is used to establish the direction of forces and moments acting on joints. This information is needed for linear or non-linear treatment of the joint motion. (e) The final contribution of the paper is the treatment of the collision. In the virtual world, the difficulty in analysing bodies in motion arises due to body interpenetrations. The collision algorithm proposed in the paper involves finding the shortest projected ray from one body to the other. The projection of the body is determined by the resultant forces acting on it due to soft tissue connections under tension. This enables the calculation of collision condition of non-convex objects accurately. After the initial collision detection, the analysis involves attaching special springs (stiffness only normal to the surfaces) at the ‘potentially colliding points’ and motion of bodies is recalculated. The collision algorithm incorporates the rotation as well as translation. The algorithm continues until the joint equilibrium is achieved. Finally, the results obtained based on the software are compared with experimental results obtained using cadaveric joints

Essential techniques for laparoscopic surgery simulation

Laparoscopic surgery is a complex minimum invasive operation that requires long learning curve for the new trainees to have adequate experience to become a qualified surgeon. With the development of virtual reality technology, virtual reality-based surgery simulation is playing an increasingly important role in the surgery training. The simulation of laparoscopic surgery is challenging because it involves large non-linear soft tissue deformation, frequent surgical tool interaction and complex anatomical environment. Current researches mostly focus on very specific topics (such as deformation and collision detection) rather than a consistent and efficient framework. The direct use of the existing methods cannot achieve high visual/haptic quality and a satisfactory refreshing rate at the same time, especially for complex surgery simulation. In this paper, we proposed a set of tailored key technologies for laparoscopic surgery simulation, ranging from the simulation of soft tissues with different properties, to the interactions between surgical tools and soft tissues to the rendering of complex anatomical environment. Compared with the current methods, our tailored algorithms aimed at improving the performance from accuracy, stability and efficiency perspectives. We also abstract and design a set of intuitive parameters that can provide developers with high flexibility to develop their own simulators

SOFA: A Multi-Model Framework for Interactive Physical Simulation

International audienceSOFA (Simulation Open Framework Architecture) is an open-source C++ library primarily targeted at interactive computational medical simulation. SOFA facilitates collaborations between specialists from various domains, by decomposing complex simulators into components designed independently and organized in a scenegraph data structure. Each component encapsulates one of the aspects of a simulation, such as the degrees of freedom, the forces and constraints, the differential equations, the main loop algorithms, the linear solvers, the collision detection algorithms or the interaction devices. The simulated objects can be represented using several models, each of them optimized for a different task such as the computation of internal forces, collision detection, haptics or visual display. These models are synchronized during the simulation using a mapping mechanism. CPU and GPU implementations can be transparently combined to exploit the computational power of modern hardware architectures. Thanks to this flexible yet efficient architecture, \sofa{} can be used as a test-bed to compare models and algorithms, or as a basis for the development of complex, high-performance simulators

Haptic Rendering of Interacting Dynamic Deformable Objects Simulated in Real-Time at Different Frequencies

International audienceThe dynamic response of deformable bodies varies significantly in dependence on mechanical properties of the objects: while the dynamics of a stiff and light object (e. g. wire or needle) involves high-frequency phenomena such as vibrations, much lower frequencies are sufficient for capturing dynamic response of an object composed of a soft tissue. Yet, when simulating mechanical interactions between soft and stiff deformable models, a single time-step is usually employed to compute the time integration of dynamics of both objects. However, this can be a serious issue when haptic rendering of complex scenes composed of various bodies is considered. In this paper, we present a novel method allowing for dynamic simulation of a scene composed of colliding objects modelled at different frequencies: typically, the dynamics of soft objects are calculated at frequency about 50 Hz, while the dynamics of stiff object is modeled at 1 kHz, being directly connected to the computation of haptic force feedback. The collision response is performed at both low and high frequencies employing data structures which describe the actual constraints and are shared between the high and low frequency loops. During the simulation, the realistic behaviour of the objects according to the mechanical principles (such as non-interpenetration and action-reaction principle) is guaranteed. Examples showing the scenes involving different bodies in interaction are given, demonstrating the benefits of the proposed method