Flight Loads Prediction of High Aspect Ratio Wing Aircraft Using Multibody Dynamics

Directory of Open Access Journals (Sweden)

Michele Castellani

2016-01-01

Full Text Available A framework based on multibody dynamics has been developed for the static and dynamic aeroelastic analyses of flexible high aspect ratio wing aircraft subject to structural geometric nonlinearities. Multibody dynamics allows kinematic nonlinearities and nonlinear relationships in the forces definition and is an efficient and promising methodology to model high aspect ratio wings, which are known to be prone to structural nonlinear effects because of the high deflections in flight. The multibody dynamics framework developed employs quasi-steady aerodynamics strip theory and discretizes the wing as a series of rigid bodies interconnected by beam elements, representative of the stiffness distribution, which can undergo arbitrarily large displacements and rotations. The method is applied to a flexible high aspect ratio wing commercial aircraft and both trim and gust response analyses are performed in order to calculate flight loads. These results are then compared to those obtained with the standard linear aeroelastic approach provided by the Finite Element Solver Nastran. Nonlinear effects come into play mainly because of the need of taking into account the large deflections of the wing for flight loads computation and of considering the aerodynamic forces as follower forces.

Elastic Multibody Dynamics A Direct Ritz Approach

CERN Document Server

Bremer, H

2008-01-01

This textbook is an introduction to and exploration of a number of core topics in the field of applied mechanics: On the basis of Lagrange's Principle, a Central Equation of Dynamics is presented which yields a unified view on existing methods. From these, the Projection Equation is selected for the derivation of the motion equations of holonomic and of non-holonomic systems. The method is applied to rigid multibody systems where the rigid body is defined such that, by relaxation of the rigidity constraints, one can directly proceed to elastic bodies. A decomposition into subsystems leads to a minimal representation and to a recursive representation, respectively, of the equations of motion. Applied to elastic multibody systems one obtains, along with the use of spatial operators, a straight-on procedure for the interconnected partial and ordinary differential equations and the corresponding boundary conditions. The spatial operators are eventually applied to a RITZ series for approximation. The resulting equ...

Simulating coupled dynamics of a rigid-flexible multibody system and compressible fluid

Science.gov (United States)

Hu, Wei; Tian, Qiang; Hu, HaiYan

2018-04-01

As a subsequent work of previous studies of authors, a new parallel computation approach is proposed to simulate the coupled dynamics of a rigid-flexible multibody system and compressible fluid. In this approach, the smoothed particle hydrodynamics (SPH) method is used to model the compressible fluid, the natural coordinate formulation (NCF) and absolute nodal coordinate formulation (ANCF) are used to model the rigid and flexible bodies, respectively. In order to model the compressible fluid properly and efficiently via SPH method, three measures are taken as follows. The first is to use the Riemann solver to cope with the fluid compressibility, the second is to define virtual particles of SPH to model the dynamic interaction between the fluid and the multibody system, and the third is to impose the boundary conditions of periodical inflow and outflow to reduce the number of SPH particles involved in the computation process. Afterwards, a parallel computation strategy is proposed based on the graphics processing unit (GPU) to detect the neighboring SPH particles and to solve the dynamic equations of SPH particles in order to improve the computation efficiency. Meanwhile, the generalized-alpha algorithm is used to solve the dynamic equations of the multibody system. Finally, four case studies are given to validate the proposed parallel computation approach.

Dynamic analysis of multibody system immersed in a fluid medium

International Nuclear Information System (INIS)

Wu, R.W.; Liu, L.K.; Levy, S.

1977-01-01

This paper is concerned primarily with the development and evaluation of an analysis method for the reponse prediction of immersed systems to seismic and other dynamic excitations. For immersed multibody systems, the hydrodynamic interaction causes coupled motion among the solid bodies. Also, under intense external excitations, impact between bodies may occur. The complex character of such systems inhibit the use of conventional analytical solutions in closed form. Therefore, approximate numerical schemes have been devised. For an incompressible, inviscid fluid, the hydrodynamic forces exerted by the fluid on solid bodies are determined to be linearly proportional to the acceleration of the vibrating solid bodies; i.e., the presence of the fluid only affects the inertia of the solid body system. A finite element computer program has been developed for computing this hydrodynamic (or added) mass effect. This program can be used to determine the hydrodynamic mass of a two-dimensional fluid field with solid bodies of arbitrary geometry. Triangular elements and linear pressure interpolation function are used to discretize the fluid region. The component element method is used to determine the dynamic response of the multibody system to externally applied mechanical loading or support excitation. The present analysis method for predicting the dynamic response of submerged multibody system is quite general and pertains to any number of solid bodies. However in this paper, its application is demonstrated only for 4 and 25 body systems. (Auth.)

Roller-chain Drives Mechanics using Multibody Dynamics Tools

DEFF Research Database (Denmark)

Ambrosio, Jorge A. C.; Hansen, John Michael

1999-01-01

An integrated model for the simulation of roller-chain drives based on a multibody dynamics methodology is presented here in order to describeits complex dynamic behavior. The chain is modeled by masses lumped at the roller locations and connected by translational spring-damper elements in order ...... engagement on the sprockets responsible for the polygonal effect is thoroughly analyzed and the induced impulsive forces developed during that action are treated by a strategy where kinematic constraints between sprockets and rollers are added and deleted....

Event-based scenario manager for multibody dynamics simulation of heavy load lifting operations in shipyards

Directory of Open Access Journals (Sweden)

Sol Ha

2016-01-01

Full Text Available This paper suggests an event-based scenario manager capable of creating and editing a scenario for shipbuilding process simulation based on multibody dynamics. To configure various situation in shipyards and easily connect with multibody dynamics, the proposed method has two main concepts: an Actor and an Action List. The Actor represents the anatomic unit of action in the multibody dynamics and can be connected to a specific component of the dynamics kernel such as the body and joint. The user can make a scenario up by combining the actors. The Action List contains information for arranging and executing the actors. Since the shipbuilding process is a kind of event-based sequence, all simulation models were configured using Discrete EVent System Specification (DEVS formalism. The proposed method was applied to simulations of various operations in shipyards such as lifting and erection of a block and heavy load lifting operation using multiple cranes.

Validation of flexible multibody dynamics beam formulations using benchmark problems

NARCIS (Netherlands)

Bauchau, O.A.; Wu, Genyong; Betsch, P.; Cardona, A.; Gerstmayr, J.; Jonker, Jan B.; Masarati, P.; Sonneville, V.

2016-01-01

As the need to model flexibility arose in multibody dynamics, the floating frame of reference formulation was developed, but this approach can yield inaccurate results when elastic displacements becomes large. While the use of three-dimensional finite element formulations overcomes this problem, the

On the constraints violation in forward dynamics of multibody systems

Energy Technology Data Exchange (ETDEWEB)

Marques, Filipe [University of Minho, Department of Mechanical Engineering (Portugal); Souto, António P. [University of Minho, Department of Textile Engineering (Portugal); Flores, Paulo, E-mail: pflores@dem.uminho.pt [University of Minho, Department of Mechanical Engineering (Portugal)

2017-04-15

It is known that the dynamic equations of motion for constrained mechanical multibody systems are frequently formulated using the Newton–Euler’s approach, which is augmented with the acceleration constraint equations. This formulation results in the establishment of a mixed set of partial differential and algebraic equations, which are solved in order to predict the dynamic behavior of general multibody systems. The classical solution of the equations of motion is highly prone to constraints violation because the position and velocity constraint equations are not fulfilled. In this work, a general and comprehensive methodology to eliminate the constraints violation at the position and velocity levels is offered. The basic idea of the described approach is to add corrective terms to the position and velocity vectors with the intent to satisfy the corresponding kinematic constraint equations. These corrective terms are evaluated as a function of the Moore–Penrose generalized inverse of the Jacobian matrix and of the kinematic constraint equations. The described methodology is embedded in the standard method to solve the equations of motion based on the technique of Lagrange multipliers. Finally, the effectiveness of the described methodology is demonstrated through the dynamic modeling and simulation of different planar and spatial multibody systems. The outcomes in terms of constraints violation at the position and velocity levels, conservation of the total energy and computational efficiency are analyzed and compared with those obtained with the standard Lagrange multipliers method, the Baumgarte stabilization method, the augmented Lagrangian formulation, the index-1 augmented Lagrangian, and the coordinate partitioning method.

Evolution of Flexible Multibody Dynamics for Simulation Applications Supporting Human Spaceflight

Science.gov (United States)

Huynh, An; Brain, Thomas A.; MacLean, John R.; Quiocho, Leslie J.

2016-01-01

During the course of transition from the Space Shuttle and International Space Station programs to the Orion and Journey to Mars exploration programs, a generic flexible multibody dynamics formulation and associated software implementation has evolved to meet an ever changing set of requirements at the NASA Johnson Space Center (JSC). Challenging problems related to large transitional topologies and robotic free-flyer vehicle capture/ release, contact dynamics, and exploration missions concept evaluation through simulation (e.g., asteroid surface operations) have driven this continued development. Coupled with this need is the requirement to oftentimes support human spaceflight operations in real-time. Moreover, it has been desirable to allow even more rapid prototyping of on-orbit manipulator and spacecraft systems, to support less complex infrastructure software for massively integrated simulations, to yield further computational efficiencies, and to take advantage of recent advances and availability of multi-core computing platforms. Since engineering analysis, procedures development, and crew familiarity/training for human spaceflight is fundamental to JSC's charter, there is also a strong desire to share and reuse models in both the non-realtime and real-time domains, with the goal of retaining as much multibody dynamics fidelity as possible. Three specific enhancements are reviewed here: (1) linked list organization to address large transitional topologies, (2) body level model order reduction, and (3) parallel formulation/implementation. This paper provides a detailed overview of these primary updates to JSC's flexible multibody dynamics algorithms as well as a comparison of numerical results to previous formulations and associated software.

Online Kinematic and Dynamic-State Estimation for Constrained Multibody Systems Based on IMUs

Science.gov (United States)

Torres-Moreno, José Luis; Blanco-Claraco, José Luis; Giménez-Fernández, Antonio; Sanjurjo, Emilio; Naya, Miguel Ángel

2016-01-01

This article addresses the problems of online estimations of kinematic and dynamic states of a mechanism from a sequence of noisy measurements. In particular, we focus on a planar four-bar linkage equipped with inertial measurement units (IMUs). Firstly, we describe how the position, velocity, and acceleration of all parts of the mechanism can be derived from IMU signals by means of multibody kinematics. Next, we propose the novel idea of integrating the generic multibody dynamic equations into two variants of Kalman filtering, i.e., the extended Kalman filter (EKF) and the unscented Kalman filter (UKF), in a way that enables us to handle closed-loop, constrained mechanisms, whose state space variables are not independent and would normally prevent the direct use of such estimators. The proposal in this work is to apply those estimators over the manifolds of allowed positions and velocities, by means of estimating a subset of independent coordinates only. The proposed techniques are experimentally validated on a testbed equipped with encoders as a means of establishing the ground-truth. Estimators are run online in real-time, a feature not matched by any previous procedure of those reported in the literature on multibody dynamics. PMID:26959027

A Component Mode Synthesis Algorithm for Multibody Dynamics of Wind Turbines

DEFF Research Database (Denmark)

Holm-Jørgensen, Kristian; Nielsen, Søren R.K.

2009-01-01

A system reduction scheme related to a multibody formulation of wind turbine dynamics is devised. Each substructure is described in its own frame of reference, which is moving freely in the vicinity of the moving substructure, in principle without any constraints to the rigid body part of the mot......A system reduction scheme related to a multibody formulation of wind turbine dynamics is devised. Each substructure is described in its own frame of reference, which is moving freely in the vicinity of the moving substructure, in principle without any constraints to the rigid body part...... of the motion of the substructure. The system reduction is based on a component mode synthesis method, where the response of the internal degrees of freedom of the substructure is described as the quasi-static response induced by the boundary degrees of freedom via the constraint modes superimposed...

Dynamics and Embedded Internet of Things Input Shaping Control for Overhead Cranes Transporting Multibody Payloads

Directory of Open Access Journals (Sweden)

Gerardo Peláez

2018-06-01

Full Text Available Input shaping is an Optimal Control feedforward strategy whose ability to define how and when a flexible dynamical system defined by Ordinary Differential Equations (ODEs and computer controlled would move into its operative space, without command induced unwanted dynamics, has been exhaustively demonstrated. This work examines the issue of Embedded Internet of Things (IoT Input Shaping with regard to real time control of multibody oscillatory systems whose dynamics are better described by differential algebraic equations (DAEs. An overhead crane hanging a double link multibody payload has been appointed as a benchmark case; it is a multibody, multimode system. This might be worst scenario to implement Input Shaping. The reasons can be found in the wide array of constraints that arise. Firstly, the reliability of the multibody model was tested on a Functional Mock-Up Interface (FMI with the two link payload suspended from the trolley by comparing the experimental video tapping signals in time domain faced with the signals extracted from the multibody model. The FFTs of the simulated and the experimental signal contain the same frequency harmonics only with somewhat different power due to the real world light damping in the joints. The application of this approach may be extended to other cases i.e., the usefulness of mobile hydraulic cranes is limited because the payload is supported by an overhead cable under tension that allows oscillation to occur during crane motion. If the payload size is not negligible small when compared with the cable length may introduce an additional oscillatory mode that creates a multibody double pendulum. To give the insight into the double pendulum dynamics by Lagrangian methods two slender rods as payloads are analyzed dealing with the overhead crane and a composite revolute-revolute joint is proposed to model the cable of the hydraulic crane, both assumptions facilitates an affordable analysis. This allows

Dynamics and Embedded Internet of Things Input Shaping Control for Overhead Cranes Transporting Multibody Payloads.

Science.gov (United States)

Peláez, Gerardo; Vaugan, Joshua; Izquierdo, Pablo; Rubio, Higinio; García-Prada, Juan Carlos

2018-06-04

Input shaping is an Optimal Control feedforward strategy whose ability to define how and when a flexible dynamical system defined by Ordinary Differential Equations (ODEs) and computer controlled would move into its operative space, without command induced unwanted dynamics, has been exhaustively demonstrated. This work examines the issue of Embedded Internet of Things (IoT) Input Shaping with regard to real time control of multibody oscillatory systems whose dynamics are better described by differential algebraic equations (DAEs). An overhead crane hanging a double link multibody payload has been appointed as a benchmark case; it is a multibody, multimode system. This might be worst scenario to implement Input Shaping. The reasons can be found in the wide array of constraints that arise. Firstly, the reliability of the multibody model was tested on a Functional Mock-Up Interface (FMI) with the two link payload suspended from the trolley by comparing the experimental video tapping signals in time domain faced with the signals extracted from the multibody model. The FFTs of the simulated and the experimental signal contain the same frequency harmonics only with somewhat different power due to the real world light damping in the joints. The application of this approach may be extended to other cases i.e., the usefulness of mobile hydraulic cranes is limited because the payload is supported by an overhead cable under tension that allows oscillation to occur during crane motion. If the payload size is not negligible small when compared with the cable length may introduce an additional oscillatory mode that creates a multibody double pendulum. To give the insight into the double pendulum dynamics by Lagrangian methods two slender rods as payloads are analyzed dealing with the overhead crane and a composite revolute-revolute joint is proposed to model the cable of the hydraulic crane, both assumptions facilitates an affordable analysis. This allows developing a general

Partition method and experimental validation for impact dynamics of flexible multibody system

Science.gov (United States)

Wang, J. Y.; Liu, Z. Y.; Hong, J. Z.

2018-06-01

The impact problem of a flexible multibody system is a non-smooth, high-transient, and strong-nonlinear dynamic process with variable boundary. How to model the contact/impact process accurately and efficiently is one of the main difficulties in many engineering applications. The numerical approaches being used widely in impact analysis are mainly from two fields: multibody system dynamics (MBS) and computational solid mechanics (CSM). Approaches based on MBS provide a more efficient yet less accurate analysis of the contact/impact problems, while approaches based on CSM are well suited for particularly high accuracy needs, yet require very high computational effort. To bridge the gap between accuracy and efficiency in the dynamic simulation of a flexible multibody system with contacts/impacts, a partition method is presented considering that the contact body is divided into two parts, an impact region and a non-impact region. The impact region is modeled using the finite element method to guarantee the local accuracy, while the non-impact region is modeled using the modal reduction approach to raise the global efficiency. A three-dimensional rod-plate impact experiment is designed and performed to validate the numerical results. The principle for how to partition the contact bodies is proposed: the maximum radius of the impact region can be estimated by an analytical method, and the modal truncation orders of the non-impact region can be estimated by the highest frequency of the signal measured. The simulation results using the presented method are in good agreement with the experimental results. It shows that this method is an effective formulation considering both accuracy and efficiency. Moreover, a more complicated multibody impact problem of a crank slider mechanism is investigated to strengthen this conclusion.

Online Kinematic and Dynamic-State Estimation for Constrained Multibody Systems Based on IMUs

Directory of Open Access Journals (Sweden)

José Luis Torres-Moreno

2016-03-01

Full Text Available This article addresses the problems of online estimations of kinematic and dynamic states of a mechanism from a sequence of noisy measurements. In particular, we focus on a planar four-bar linkage equipped with inertial measurement units (IMUs. Firstly, we describe how the position, velocity, and acceleration of all parts of the mechanism can be derived from IMU signals by means of multibody kinematics. Next, we propose the novel idea of integrating the generic multibody dynamic equations into two variants of Kalman filtering, i.e., the extended Kalman filter (EKF and the unscented Kalman filter (UKF, in a way that enables us to handle closed-loop, constrained mechanisms, whose state space variables are not independent and would normally prevent the direct use of such estimators. The proposal in this work is to apply those estimators over the manifolds of allowed positions and velocities, by means of estimating a subset of independent coordinates only. The proposed techniques are experimentally validated on a testbed equipped with encoders as a means of establishing the ground-truth. Estimators are run online in real-time, a feature not matched by any previous procedure of those reported in the literature on multibody dynamics.

Multibody dynamical modeling for spacecraft docking process with spring-damper buffering device: A new validation approach

Science.gov (United States)

Daneshjou, Kamran; Alibakhshi, Reza

2018-01-01

In the current manuscript, the process of spacecraft docking, as one of the main risky operations in an on-orbit servicing mission, is modeled based on unconstrained multibody dynamics. The spring-damper buffering device is utilized here in the docking probe-cone system for micro-satellites. Owing to the impact occurs inevitably during docking process and the motion characteristics of multibody systems are remarkably affected by this phenomenon, a continuous contact force model needs to be considered. Spring-damper buffering device, keeping the spacecraft stable in an orbit when impact occurs, connects a base (cylinder) inserted in the chaser satellite and the end of docking probe. Furthermore, by considering a revolute joint equipped with torsional shock absorber, between base and chaser satellite, the docking probe can experience both translational and rotational motions simultaneously. Although spacecraft docking process accompanied by the buffering mechanisms may be modeled by constrained multibody dynamics, this paper deals with a simple and efficient formulation to eliminate the surplus generalized coordinates and solve the impact docking problem based on unconstrained Lagrangian mechanics. By an example problem, first, model verification is accomplished by comparing the computed results with those recently reported in the literature. Second, according to a new alternative validation approach, which is based on constrained multibody problem, the accuracy of presented model can be also evaluated. This proposed verification approach can be applied to indirectly solve the constrained multibody problems by minimum required effort. The time history of impact force, the influence of system flexibility and physical interaction between shock absorber and penetration depth caused by impact are the issues followed in this paper. Third, the MATLAB/SIMULINK multibody dynamic analysis software will be applied to build impact docking model to validate computed results and

Multibody simulations of trolleybus vertical dynamics and influences of spring-damper structural elements

Directory of Open Access Journals (Sweden)

Polach P.

2008-11-01

Full Text Available Vertical dynamic properties of the ŠKODA 21 Tr low-floor trolleybus were investigated on an artificial test track when driving with a real vehicle and when simulating driving with a multibody model along a virtual test track. Driving along the artificial test track was aimed to determine vertical dynamic properties of the real trolleybus and on the basis of them to verify computer trolleybus models. Time histories and extreme values of the air springs relative deflections are the monitored quantities. Due to differences of the experiments and the computer simulations results the influences of the characteristics of the spring-damper structural elements of the axles suspension and the radial characteristics of the tires used in the trolleybus multibody model on the extreme values of the monitored quantities are evaluated.

Multibody dynamic analysis using a rotation-free shell element with corotational frame

Science.gov (United States)

Shi, Jiabei; Liu, Zhuyong; Hong, Jiazhen

2018-03-01

Rotation-free shell formulation is a simple and effective method to model a shell with large deformation. Moreover, it can be compatible with the existing theories of finite element method. However, a rotation-free shell is seldom employed in multibody systems. Using a derivative of rigid body motion, an efficient nonlinear shell model is proposed based on the rotation-free shell element and corotational frame. The bending and membrane strains of the shell have been simplified by isolating deformational displacements from the detailed description of rigid body motion. The consistent stiffness matrix can be obtained easily in this form of shell model. To model the multibody system consisting of the presented shells, joint kinematic constraints including translational and rotational constraints are deduced in the context of geometric nonlinear rotation-free element. A simple node-to-surface contact discretization and penalty method are adopted for contacts between shells. A series of analyses for multibody system dynamics are presented to validate the proposed formulation. Furthermore, the deployment of a large scaled solar array is presented to verify the comprehensive performance of the nonlinear shell model.

Multibody Dynamic Stress Simulation of Rigid-Flexible Shovel Crawler Shoes

Directory of Open Access Journals (Sweden)

Samuel Frimpong

2016-06-01

Full Text Available Electric shovels are used in surface mining operations to achieve economic production capacities. The capital investments and operating costs associated with the shovels deployed in the Athabasca oil sands formation are high due to the abrasive conditions. The shovel crawler shoes interact with sharp and abrasive sand particles, and, thus, are subjected to high transient dynamic stresses. These high stresses cause wear and tear leading to crack initiation, propagation and premature fatigue failure. The objective of this paper is to develop a model to characterize the crawler stresses and deformation for the P&H 4100C BOSS during propel and loading using rigid-flexible multi-body dynamic theory. A 3-D virtual prototype model of the rigid-flexible crawler track assembly and its interactions with oil sand formation is simulated to capture the model dynamics within multibody dynamics software MSC ADAMS. The modal and stress shapes and modal loads due to machine weight for each flexible crawler shoes are generated from finite element analysis (FEA. The modal coordinates from the simulation are combined with mode and stress shapes using modal superposition method to calculate real-time stresses and deformation of flexible crawler shoes. The results show a maximum von Mises stress value of 170 MPa occurring in the driving crawler shoe during the propel motion. This study provides a foundation for the subsequent fatigue life analysis of crawler shoes for extending crawler service life.

General background and approach to multibody dynamics for space applications

Science.gov (United States)

Santini, Paolo; Gasbarri, Paolo

2009-06-01

Multibody dynamics for space applications is dictated by space environment such as space-varying gravity forces, orbital and attitude perturbations, control forces if any. Several methods and formulations devoted to the modeling of flexible bodies undergoing large overall motions were developed in recent years. Most of these different formulations were aimed to face one of the main problems concerning the analysis of spacecraft dynamics namely the reduction of computer simulation time. By virtue of this, the use of symbolic manipulation, recursive formulation and parallel processing algorithms were proposed. All these approaches fall into two categories, the one based on Newton/Euler methods and the one based on Lagrangian methods; both of them have their advantages and disadvantages although in general, Newtonian approaches lend to a better understanding of the physics of problems and in particular of the magnitude of the reactions and of the corresponding structural stresses. Another important issue which must be addressed carefully in multibody space dynamics is relevant to a correct choice of kinematics variables. In fact, when dealing with flexible multibody system the resulting equations include two different types of state variables, the ones associated with large (rigid) displacements and the ones associated with elastic deformations. These two sets of variables have generally two different time scales if we think of the attitude motion of a satellite whose period of oscillation, due to the gravity gradient effects, is of the same order of magnitude as the orbital period, which is much bigger than the one associated with the structural vibration of the satellite itself. Therefore, the numerical integration of the equations of the system represents a challenging problem. This was the abstract and some of the arguments that Professor Paolo Santini intended to present for the Breakwell Lecture; unfortunately a deadly disease attacked him and shortly took him

System Reduction in Multibody Dynamics of Wind Turbines

DEFF Research Database (Denmark)

Holm-Jørgensen, Kristian; Nielsen, Søren R.K.

2009-01-01

Abstract A system reduction scheme is devised related to a multibody formulation from which the dynamic response of a wind turbine is determined. In this formulation each substructure is described in its own frame of reference, which is moving freely in the vicinity of the moving substructure....... The Ritz bases spanning the reduced system comprises of rigid body modes and some dynamic low-frequency elastic eigenmodes compatible to the kinematic constraints of the related substructure. The high-frequency elastic modes are presumed to cause merely quasi-static displacements, and thus are included...... in the expansion via a quasi-static correction. The results show that by using the derived reduction scheme it is only necessary with 2 dynamical modes for the blade substructure when the remaining modes are treated as quasi-static. Moreover, it is shown that it has little to none effect if the gyroscopic...

Advances in Chimera Grid Tools for Multi-Body Dynamics Simulations and Script Creation

Science.gov (United States)

Chan, William M.

2004-01-01

This viewgraph presentation contains information about (1) Framework for multi-body dynamics - Geometry Manipulation Protocol (GMP), (2) Simulation procedure using Chimera Grid Tools (CGT) and OVERFLOW-2 (3) Further recent developments in Chimera Grid Tools OVERGRID, Grid modules, Script library and (4) Future work.

Virtual design software for mechanical system dynamics using transfer matrix method of multibody system and its application

Directory of Open Access Journals (Sweden)

Hai-gen Yang

2015-09-01

Full Text Available The complex mechanical systems such as high-speed trains, multiple launch rocket system, self-propelled artillery, and industrial robots are becoming increasingly larger in scale and more complicated in structure. Designing these products often requires complex model design, multibody system dynamics calculation, and analysis of large amounts of data repeatedly. In recent 20 years, the transfer matrix method of multibody system has been widely applied in engineering fields and welcomed at home and in abroad for the following features: without global dynamic equations of the system, low orders of involved system matrices, high computational efficiency, and high programming. In order to realize the rapid and visual simulation for complex mechanical system virtual design using transfer matrix method of multibody system, a virtual design software named MSTMMSim is designed and implemented. In the MSTMMSim, the transfer matrix method of multibody system is used as the solver for dynamic modeling and calculation; the Open CASCADE is used for solid geometry modeling. Various auxiliary analytical tools such as curve plot and animation display are provided in the post-processor to analyze and process the simulation results. Two numerical examples are given to verify the validity and accuracy of the software, and a multiple launch rocket system engineering example is given at the end of this article to show that the software provides a powerful platform for complex mechanical systems simulation and virtual design.

Dynamics of underactuated multibody systems modeling, control and optimal design

CERN Document Server

Seifried, Robert

2014-01-01

Underactuated multibody systems are intriguing mechatronic systems, as they possess fewer control inputs than degrees of freedom. Some examples are modern light-weight flexible robots and articulated manipulators with passive joints. This book investigates such underactuated multibody systems from an integrated perspective. This includes all major steps from the modeling of rigid and flexible multibody systems, through nonlinear control theory, to optimal system design. The underlying theories and techniques from these different fields are presented using a self-contained and unified approach and notation system. Subsequently, the book focuses on applications to large multibody systems with multiple degrees of freedom, which require a combination of symbolical and numerical procedures. Finally, an integrated, optimization-based design procedure is proposed, whereby both structural and control design are considered concurrently. Each chapter is supplemented by illustrated examples.

Comparative multibody dynamics analysis of falls from playground climbing frames

OpenAIRE

Forero Rueda, Manuel A.; Gilchrist, M. D.

2009-01-01

This paper shows the utility of multibody dynamics in evaluating changes in injury related parameters of the head and lower limbs of children following falls from playground climbing frames. A particular fall case was used as a starting point to analyze the influence of surface properties, posture of the body at impact, and intermediate collisions against the climbing frame before impacting the ground. Simulations were made using the 6-year-old pedestrian MADYMO rigid body model and scaled he...

Multibody Systems

DEFF Research Database (Denmark)

Wagner, Falko Jens

1999-01-01

Multibody Systems is one area, in which methods for solving DAEs are of special interst. This chapter is about multibody systems, why they result in DAE systems and what kind of problems that can arise when dealing with multibody systems and formulating their corresponding DAE system....

Validation of flexible multibody dynamics beam formulations using benchmark problems

Energy Technology Data Exchange (ETDEWEB)

Bauchau, Olivier A., E-mail: obauchau@umd.edu [University of Maryland (United States); Betsch, Peter [Karlsruhe Institute of Technology (Germany); Cardona, Alberto [CIMEC (UNL/Conicet) (Argentina); Gerstmayr, Johannes [Leopold-Franzens Universität Innsbruck (Austria); Jonker, Ben [University of Twente (Netherlands); Masarati, Pierangelo [Politecnico di Milano (Italy); Sonneville, Valentin [Université de Liège (Belgium)

2016-05-15

As the need to model flexibility arose in multibody dynamics, the floating frame of reference formulation was developed, but this approach can yield inaccurate results when elastic displacements becomes large. While the use of three-dimensional finite element formulations overcomes this problem, the associated computational cost is overwhelming. Consequently, beam models, which are one-dimensional approximations of three-dimensional elasticity, have become the workhorse of many flexible multibody dynamics codes. Numerous beam formulations have been proposed, such as the geometrically exact beam formulation or the absolute nodal coordinate formulation, to name just two. New solution strategies have been investigated as well, including the intrinsic beam formulation or the DAE approach. This paper provides a systematic comparison of these various approaches, which will be assessed by comparing their predictions for four benchmark problems. The first problem is the Princeton beam experiment, a study of the static large displacement and rotation behavior of a simple cantilevered beam under a gravity tip load. The second problem, the four-bar mechanism, focuses on a flexible mechanism involving beams and revolute joints. The third problem investigates the behavior of a beam bent in its plane of greatest flexural rigidity, resulting in lateral buckling when a critical value of the transverse load is reached. The last problem investigates the dynamic stability of a rotating shaft. The predictions of eight independent codes are compared for these four benchmark problems and are found to be in close agreement with each other and with experimental measurements, when available.

Path lumping: An efficient algorithm to identify metastable path channels for conformational dynamics of multi-body systems

Science.gov (United States)

Meng, Luming; Sheong, Fu Kit; Zeng, Xiangze; Zhu, Lizhe; Huang, Xuhui

2017-07-01

Constructing Markov state models from large-scale molecular dynamics simulation trajectories is a promising approach to dissect the kinetic mechanisms of complex chemical and biological processes. Combined with transition path theory, Markov state models can be applied to identify all pathways connecting any conformational states of interest. However, the identified pathways can be too complex to comprehend, especially for multi-body processes where numerous parallel pathways with comparable flux probability often coexist. Here, we have developed a path lumping method to group these parallel pathways into metastable path channels for analysis. We define the similarity between two pathways as the intercrossing flux between them and then apply the spectral clustering algorithm to lump these pathways into groups. We demonstrate the power of our method by applying it to two systems: a 2D-potential consisting of four metastable energy channels and the hydrophobic collapse process of two hydrophobic molecules. In both cases, our algorithm successfully reveals the metastable path channels. We expect this path lumping algorithm to be a promising tool for revealing unprecedented insights into the kinetic mechanisms of complex multi-body processes.

Biomechanical Analysis and Evaluation Technology Using Human Multi-Body Dynamic Model

Energy Technology Data Exchange (ETDEWEB)

Kim, Yoon Hyuk; Shin, June Ho; Khurelbaatar, Tsolmonbaatar [Kyung Hee University, Yongin (Korea, Republic of)

2011-10-15

This paper presents the biomechanical analysis and evaluation technology of musculoskeletal system by multi-body human dynamic model and 3-D motion capture data. First, medical image based geometric model and material properties of tissue were used to develop the human dynamic model and 3-D motion capture data based motion analysis techniques were develop to quantify the in-vivo joint kinematics, joint moment, joint force, and muscle force. Walking and push-up motion was investigated using the developed model. The present model and technologies would be useful to apply the biomechanical analysis and evaluation of human activities.

System Reduction in Nonlinear Multibody Dynamics of Wind Turbines

DEFF Research Database (Denmark)

Holm-Jørgensen, Kristian; Nielsen, Søren R.K.; Rubak, Rune

2007-01-01

In this paper the system reduction in nonlinear multibody dynamics of wind turbines is investigated for various updating schemes of the moving frame of reference. In one case, the moving frame of reference is updated to a stiff body, relative to which the elastic deformations are fixed at one end....... In the other case, the stiff body motion is defined as the chord line connecting the end points of the beam, and the elastic deformations are simply supported at the end points. The system reduction is performed by discretizing the spatial motion into a set of rigid body modes and linear elastic eigenmodes...

GPU accelerated tandem traversal of blocked bounding volume hierarchy collision detection for multibody dynamics

DEFF Research Database (Denmark)

Damkjær, Jesper; Erleben, Kenny

2009-01-01

and a simultaneous descend in the tandem traversal. The data structure design and traversal are highly specialized for exploiting the parallel threads in the NVIDIA GPUs. As proof-of-concept we demonstrate a GPU implementation for a multibody dynamics simulation, showing an approximate speedup factor of up to 8...

A new version of transfer matrix method for multibody systems

Energy Technology Data Exchange (ETDEWEB)

Rui, Xiaoting, E-mail: ruixt@163.net [Nanjing University of Science and Technology, Institute of Launch Dynamics (China); Bestle, Dieter, E-mail: bestle@b-tu.de [Brandenburg University of Technology, Engineering Mechanics and Vehicle Dynamics (Germany); Zhang, Jianshu, E-mail: zhangdracpa@sina.com; Zhou, Qinbo, E-mail: zqb912-new@163.com [Nanjing University of Science and Technology, Institute of Launch Dynamics (China)

2016-10-15

In order to avoid the global dynamics equations and increase the computational efficiency for multibody system dynamics (MSD), the transfer matrix method of multibody system (MSTMM) has been developed and applied very widely in research and engineering in recent 20 years. It differs from ordinary methods in multibody system dynamics with respect to the feature that there is no need for a global dynamics equation, and it uses low-order matrices for high computational efficiency. For linear systems, MSTMM is exact even if continuous elements like beams are involved. The discrete time MSTMM, however, has to use local linearization. In order to release the method from such approximations, a new version of MSTMM is presented in this paper where translational and angular accelerations, on the one hand, and internal forces and moments, on the other hand, are used as state variables. Already linear relationships among these quantities are utilized, which results in new element transfer matrices and algorithms making the study of multibody systems as simple as the study of single bodies. The proposed approach also allows combining MSTMM with any general numerical integration procedure. Some numerical examples of MSD are given to demonstrate the proposed method.

Nonlinear dynamic analysis of flexible multibody systems

Science.gov (United States)

Bauchau, Olivier A.; Kang, Nam Kook

1991-01-01

Two approaches are developed to analyze the dynamic behavior of flexible multibody systems. In the first approach each body is modeled with a modal methodology in a local non-inertial frame of reference, whereas in the second approach, each body is modeled with a finite element methodology in the inertial frame. In both cases, the interaction among the various elastic bodies is represented by constraint equations. The two approaches were compared for accuracy and efficiency: the first approach is preferable when the nonlinearities are not too strong but it becomes cumbersome and expensive to use when many modes must be used. The second approach is more general and easier to implement but could result in high computation costs for a large system. The constraints should be enforced in a time derivative fashion for better accuracy and stability.

Model Reduction in Co-Rotated Multi-Body Dynamics Based on the Dual Craig-Bampton Method

NARCIS (Netherlands)

Weerathunge Kadawathagedara, S.T.; Rixen, D.J.

2011-01-01

A new reduction method for dynamical analsis of multi-body systems is presented in this paper. It fundamentally differs from the ones previously published in the way kinematical constraints are handled. Our approach is based on component mode synthesis, but the specificity of articulated mechanism,

A combined multibody and finite element approach for dynamic interaction analysis of high-speed train and railway structure including post-derailment behavior during an earthquake

International Nuclear Information System (INIS)

Tanabe, M; Wakui, H; Sogabe, M; Matsumoto, N; Tanabe, Y

2010-01-01

A combined multibody and finite element approach is given to solve the dynamic interaction of a Shinkansen train (high-speed train in Japan) and the railway structure including post-derailment during an earthquake effectively. The motion of the train is expressed in multibody dynamics. Efficient mechanical models to express interactions between wheel and track structure including post-derailment are given. Rail and track elements expressed in multibody dynamics and FEM are given to solve contact problems between wheel and long railway components effectively. The motion of a railway structure is modeled with various finite elements and rail and track elements. The computer program has been developed for the dynamic interaction analysis of a Shinkansen train and railway structure including post derailment during an earthquake. Numerical examples are demonstrated.

Brownian dynamics simulations of a flexible polymer chain which includes continuous resistance and multibody hydrodynamic interactions

Science.gov (United States)

Butler, Jason E.; Shaqfeh, Eric S. G.

2005-01-01

Using methods adapted from the simulation of suspension dynamics, we have developed a Brownian dynamics algorithm with multibody hydrodynamic interactions for simulating the dynamics of polymer molecules. The polymer molecule is modeled as a chain composed of a series of inextensible, rigid rods with constraints at each joint to ensure continuity of the chain. The linear and rotational velocities of each segment of the polymer chain are described by the slender-body theory of Batchelor [J. Fluid Mech. 44, 419 (1970)]. To include hydrodynamic interactions between the segments of the chain, the line distribution of forces on each segment is approximated by making a Legendre polynomial expansion of the disturbance velocity on the segment, where the first two terms of the expansion are retained in the calculation. Thus, the resulting linear force distribution is specified by a center of mass force, couple, and stresslet on each segment. This method for calculating the hydrodynamic interactions has been successfully used to simulate the dynamics of noncolloidal suspensions of rigid fibers [O. G. Harlen, R. R. Sundararajakumar, and D. L. Koch, J. Fluid Mech. 388, 355 (1999); J. E. Butler and E. S. G. Shaqfeh, J. Fluid Mech. 468, 204 (2002)]. The longest relaxation time and center of mass diffusivity are among the quantities calculated with the simulation technique. Comparisons are made for different levels of approximation of the hydrodynamic interactions, including multibody interactions, two-body interactions, and the "freely draining" case with no interactions. For the short polymer chains studied in this paper, the results indicate a difference in the apparent scaling of diffusivity with polymer length for the multibody versus two-body level of approximation for the hydrodynamic interactions.

An Explicit Formulation of Singularity-Free Dynamic Equations of Mechanical Systems in Lagrangian Form---Part Two: Multibody Systems

Directory of Open Access Journals (Sweden)

Pål Johan From

2012-04-01

Full Text Available This paper presents the explicit dynamic equations of multibody mechanical systems. This is the second paper on this topic. In the first paper the dynamics of a single rigid body from the Boltzmann--Hamel equations were derived. In this paper these results are extended to also include multibody systems. We show that when quasi-velocities are used, the part of the dynamic equations that appear from the partial derivatives of the system kinematics are identical to the single rigid body case, but in addition we get terms that come from the partial derivatives of the inertia matrix, which are not present in the single rigid body case. We present for the first time the complete and correct derivation of multibody systems based on the Boltzmann--Hamel formulation of the dynamics in Lagrangian form where local position and velocity variables are used in the derivation to obtain the singularity-free dynamic equations. The final equations are written in global variables for both position and velocity. The main motivation of these papers is to allow practitioners not familiar with differential geometry to implement the dynamic equations of rigid bodies without the presence of singularities. Presenting the explicit dynamic equations also allows for more insight into the dynamic structure of the system. Another motivation is to correct some errors commonly found in the literature. Unfortunately, the formulation of the Boltzmann-Hamel equations used here are presented incorrectly. This has been corrected by the authors, but we present here, for the first time, the detailed mathematical details on how to arrive at the correct equations. We also show through examples that using the equations presented here, the dynamics of a single rigid body is reduced to the standard equations on a Lagrangian form, for example Euler's equations for rotational motion and Euler--Lagrange equations for free motion.

First order sensitivity analysis of flexible multibody systems using absolute nodal coordinate formulation

International Nuclear Information System (INIS)

Pi Ting; Zhang Yunqing; Chen Liping

2012-01-01

Design sensitivity analysis of flexible multibody systems is important in optimizing the performance of mechanical systems. The choice of coordinates to describe the motion of multibody systems has a great influence on the efficiency and accuracy of both the dynamic and sensitivity analysis. In the flexible multibody system dynamics, both the floating frame of reference formulation (FFRF) and absolute nodal coordinate formulation (ANCF) are frequently utilized to describe flexibility, however, only the former has been used in design sensitivity analysis. In this article, ANCF, which has been recently developed and focuses on modeling of beams and plates in large deformation problems, is extended into design sensitivity analysis of flexible multibody systems. The Motion equations of a constrained flexible multibody system are expressed as a set of index-3 differential algebraic equations (DAEs), in which the element elastic forces are defined using nonlinear strain-displacement relations. Both the direct differentiation method and adjoint variable method are performed to do sensitivity analysis and the related dynamic and sensitivity equations are integrated with HHT-I3 algorithm. In this paper, a new method to deduce system sensitivity equations is proposed. With this approach, the system sensitivity equations are constructed by assembling the element sensitivity equations with the help of invariant matrices, which results in the advantage that the complex symbolic differentiation of the dynamic equations is avoided when the flexible multibody system model is changed. Besides that, the dynamic and sensitivity equations formed with the proposed method can be efficiently integrated using HHT-I3 method, which makes the efficiency of the direct differentiation method comparable to that of the adjoint variable method when the number of design variables is not extremely large. All these improvements greatly enhance the application value of the direct differentiation

Evaluation of constraint stabilization procedures for multibody dynamical systems

Science.gov (United States)

Park, K. C.; Chiou, J. C.

1987-01-01

Comparative numerical studies of four constraint treatment techniques for the simulation of general multibody dynamic systems are presented, and results are presented for the example of a classical crank mechanism and for a simplified version of the seven-link manipulator deployment problem. The staggered stabilization technique (Park, 1986) is found to yield improved accuracy and robustness over Baumgarte's (1972) technique, the singular decomposition technique (Walton and Steeves, 1969), and the penalty technique (Lotstedt, 1979). Furthermore, the staggered stabilization technique offers software modularity, and the only data each solution module needs to exchange with the other is a set of vectors plus a common module to generate the gradient matrix of the constraints, B.

Physical essence of the multibody contact-sliding at atomic scale

Science.gov (United States)

Han, Xuesong

2014-01-01

Investigation the multibody contact-sliding occurred at atomic discrete contact spot will play an important role in determine the origin of tribology behavior and evaluates the micro-mechanical property of nanomaterials and thus optimizing the design of surface texture. This paper carries out large scale parallel molecular dynamics simulation on contact-sliding at atomic scale to uncover the special physical essence. The research shows that some kind of force field exists between nanodot pair and the interaction can be expressed by the linear combination of exponential function while the effective interaction distance limited in 1 angstrom for nanodot with several tens of nanometer diameter. The variation tendency about the interaction force between nanodot array is almost the same between nanodot pairs and thus the interaction between two nanodot array can be characterized by parallel mechanical spring. Multibody effect which dominates the interaction between atoms or molecules will gradually diminish with the increasing of length scales.

Modeling Multibody Systems with Uncertainties. Part I: Theoretical and Computational Aspects

International Nuclear Information System (INIS)

Sandu, Adrian; Sandu, Corina; Ahmadian, Mehdi

2006-01-01

This study explores the use of generalized polynomial chaos theory for modeling complex nonlinear multibody dynamic systems in the presence of parametric and external uncertainty. The polynomial chaos framework has been chosen because it offers an efficient computational approach for the large, nonlinear multibody models of engineering systems of interest, where the number of uncertain parameters is relatively small, while the magnitude of uncertainties can be very large (e.g., vehicle-soil interaction). The proposed methodology allows the quantification of uncertainty distributions in both time and frequency domains, and enables the simulations of multibody systems to produce results with 'error bars'. The first part of this study presents the theoretical and computational aspects of the polynomial chaos methodology. Both unconstrained and constrained formulations of multibody dynamics are considered. Direct stochastic collocation is proposed as less expensive alternative to the traditional Galerkin approach. It is established that stochastic collocation is equivalent to a stochastic response surface approach. We show that multi-dimensional basis functions are constructed as tensor products of one-dimensional basis functions and discuss the treatment of polynomial and trigonometric nonlinearities. Parametric uncertainties are modeled by finite-support probability densities. Stochastic forcings are discretized using truncated Karhunen-Loeve expansions. The companion paper 'Modeling Multibody Dynamic Systems With Uncertainties. Part II: Numerical Applications' illustrates the use of the proposed methodology on a selected set of test problems. The overall conclusion is that despite its limitations, polynomial chaos is a powerful approach for the simulation of multibody systems with uncertainties

Recursive thoughts on the simulation of the flexible multibody dynamics of slender offshore structures

Science.gov (United States)

Schilder, J.; Ellenbroek, M.; de Boer, A.

2017-12-01

In this work, the floating frame of reference formulation is used to create a flexible multibody model of slender offshore structures such as pipelines and risers. It is shown that due to the chain-like topology of the considered structures, the equation of motion can be expressed in terms of absolute interface coordinates. In the presented form, kinematic constraint equations are satisfied explicitly and the Lagrange multipliers are eliminated from the equations. Hence, the structures can be conveniently coupled to finite element or multibody models of for example seabed and vessel. The chain-like topology enables the efficient use of recursive solution procedures for both transient dynamic analysis and equilibrium analysis. For this, the transfer matrix method is used. In order to improve the convergence of the equilibrium analysis, the analytical solution of an ideal catenary is used as an initial configuration, reducing the number of required iterations.

The discrete null space method for the energy-consistent integration of constrained mechanical systems. Part III: Flexible multibody dynamics

International Nuclear Information System (INIS)

Leyendecker, Sigrid; Betsch, Peter; Steinmann, Paul

2008-01-01

In the present work, the unified framework for the computational treatment of rigid bodies and nonlinear beams developed by Betsch and Steinmann (Multibody Syst. Dyn. 8, 367-391, 2002) is extended to the realm of nonlinear shells. In particular, a specific constrained formulation of shells is proposed which leads to the semi-discrete equations of motion characterized by a set of differential-algebraic equations (DAEs). The DAEs provide a uniform description for rigid bodies, semi-discrete beams and shells and, consequently, flexible multibody systems. The constraints may be divided into two classes: (i) internal constraints which are intimately connected with the assumption of rigidity of the bodies, and (ii) external constraints related to the presence of joints in a multibody framework. The present approach thus circumvents the use of rotational variables throughout the whole time discretization, facilitating the design of energy-momentum methods for flexible multibody dynamics. After the discretization has been completed a size-reduction of the discrete system is performed by eliminating the constraint forces. Numerical examples dealing with a spatial slider-crank mechanism and with intersecting shells illustrate the performance of the proposed method

Evaluating the reliability of multi-body mechanisms: A method considering the uncertainties of dynamic performance

International Nuclear Information System (INIS)

Wu, Jianing; Yan, Shaoze; Zuo, Ming J.

2016-01-01

Mechanism reliability is defined as the ability of a certain mechanism to maintain output accuracy under specified conditions. Mechanism reliability is generally assessed by the classical direct probability method (DPM) derived from the first order second moment (FOSM) method. The DPM relies strongly on the analytical form of the dynamic solution so it is not applicable to multi-body mechanisms that have only numerical solutions. In this paper, an indirect probability model (IPM) is proposed for mechanism reliability evaluation of multi-body mechanisms. IPM combines the dynamic equation, degradation function and Kaplan–Meier estimator to evaluate mechanism reliability comprehensively. Furthermore, to reduce the amount of computation in practical applications, the IPM is simplified into the indirect probability step model (IPSM). A case study of a crank–slider mechanism with clearance is investigated. Results show that relative errors between the theoretical and experimental results of mechanism reliability are less than 5%, demonstrating the effectiveness of the proposed method. - Highlights: • An indirect probability model (IPM) is proposed for mechanism reliability evaluation. • The dynamic equation, degradation function and Kaplan–Meier estimator are used. • Then the simplified form of indirect probability model is proposed. • The experimental results agree well with the predicted results.

Static analysis of large-scale multibody system using joint coordinates and spatial algebra operator.

Science.gov (United States)

Omar, Mohamed A

2014-01-01

Initial transient oscillations inhibited in the dynamic simulations responses of multibody systems can lead to inaccurate results, unrealistic load prediction, or simulation failure. These transients could result from incompatible initial conditions, initial constraints violation, and inadequate kinematic assembly. Performing static equilibrium analysis before the dynamic simulation can eliminate these transients and lead to stable simulation. Most exiting multibody formulations determine the static equilibrium position by minimizing the system potential energy. This paper presents a new general purpose approach for solving the static equilibrium in large-scale articulated multibody. The proposed approach introduces an energy drainage mechanism based on Baumgarte constraint stabilization approach to determine the static equilibrium position. The spatial algebra operator is used to express the kinematic and dynamic equations of the closed-loop multibody system. The proposed multibody system formulation utilizes the joint coordinates and modal elastic coordinates as the system generalized coordinates. The recursive nonlinear equations of motion are formulated using the Cartesian coordinates and the joint coordinates to form an augmented set of differential algebraic equations. Then system connectivity matrix is derived from the system topological relations and used to project the Cartesian quantities into the joint subspace leading to minimum set of differential equations.

Multi-Body Ski Jumper Model with Nonlinear Dynamic Inversion Muscle Control for Trajectory Optimization

Directory of Open Access Journals (Sweden)

Patrick Piprek

2018-02-01

Full Text Available This paper presents an approach to model a ski jumper as a multi-body system for an optimal control application. The modeling is based on the constrained Newton-Euler-Equations. Within this paper the complete multi-body modeling methodology as well as the musculoskeletal modeling is considered. For the musculoskeletal modeling and its incorporation in the optimization model, we choose a nonlinear dynamic inversion control approach. This approach uses the muscle models as nonlinear reference models and links them to the ski jumper movement by a control law. This strategy yields a linearized input-output behavior, which makes the optimal control problem easier to solve. The resulting model of the ski jumper can then be used for trajectory optimization whose results are compared to literature jumps. Ultimately, this enables the jumper to get a very detailed feedback of the flight. To achieve the maximal jump length, exact positioning of his body with respect to the air can be displayed.

Linking rigid multibody systems via controllable thin fluid films

DEFF Research Database (Denmark)

Estupinan, Edgar Alberto; Santos, Ilmar

2009-01-01

, this paper gives a theoretical contribution to the combined fields of fluid–structure interaction and vibration control. The methodology is applied to a reciprocating linear compressor, where the dynamics of the mechanical components are described with help of multibody dynamics. The crank is linked......This work deals with the mathematical modelling of multibody systems interconnected via thin fluid films. The dynamics of the fluid films can be actively controlled by means of different types of actuators, allowing significant vibration reduction of the system components. In this framework...... to the rotor via a thin fluid film, where the hydrodynamic pressure is described by the Reynolds equation, which is modified to accommodate the controllable lubrication conditions. The fluid film forces are coupled to the set of nonlinear equations that describes the dynamics of the reciprocating linear...

Unconditionally Energy Stable Implicit Time Integration: Application to Multibody System Analysis and Design

DEFF Research Database (Denmark)

Chen, Shanshin; Tortorelli, Daniel A.; Hansen, John Michael

1999-01-01

of ordinary diffferential equations is employed to avoid the instabilities associated with the direct integrations of differential-algebraic equations. To extend the unconditional stability of the implicit Newmark method to nonlinear dynamic systems, a discrete energy balance is enforced. This constraint......Advances in computer hardware and improved algorithms for multibody dynamics over the past decade have generated widespread interest in real-time simulations of multibody mechanics systems. At the heart of the widely used algorithms for multibody dynamics are a choice of coordinates which define...... the kinmatics of the system, and a choice of time integrations algorithms. The current approach uses a non-dissipative implict Newmark method to integrate the equations of motion defined in terms of the independent joint coordinates of the system. The reduction of the equations of motion to a minimal set...

Study on the Dynamics of Laser Gyro Strapdown Inertial Measurement Unit System Based on Transfer Matrix Method for Multibody System

Directory of Open Access Journals (Sweden)

Gangli Chen

2013-01-01

Full Text Available The dynamic test precision of the strapdown inertial measurement unit (SIMU is the basis of estimating accurate motion of various vehicles such as warships, airplanes, spacecrafts, and missiles. So, it is paid great attention in the above fields to increase the dynamic precision of SIMU by decreasing the vibration of the vehicles acting on the SIMU. In this paper, based on the transfer matrix method for multibody system (MSTMM, the multibody system dynamics model of laser gyro strapdown inertial measurement unit (LGSIMU is developed; the overall transfer equation of the system is deduced automatically. The computational results show that the frequency response function of the LGSIMU got by the proposed method and Newton-Euler method have good agreements. Further, the vibration reduction performance and the attitude error responses under harmonic and random excitations are analyzed. The proposed method provides a powerful technique for studying dynamics of LGSIMU because of using MSTMM and its following features: without the global dynamics equations of the system, high programming, low order of system matrix, and high computational speed.

Exploration of molecular interactions in cholesterol superlattices: effect of multibody interactions.

Science.gov (United States)

Huang, Juyang

2002-08-01

Experimental evidences have indicated that cholesterol may adapt highly regular lateral distributions (i.e., superlattices) in a phospholipid bilayer. We investigated the formations of superlattices at cholesterol mole fraction of 0.154, 0.25, 0.40, and 0.5 using Monte Carlo simulation. We found that in general, conventional pairwise-additive interactions cannot produce superlattices. Instead, a multibody (nonpairwise) interaction is required. Cholesterol superlattice formation reveals that although the overall interaction between cholesterol and phospholipids is favorable, it contains two large opposing components: an interaction favoring cholesterol-phospholipid mixing and an unfavorable acyl chain multibody interaction that increases nonlinearly with the number of cholesterol contacts. The magnitudes of interactions are in the order of kT. The physical origins of these interactions can be explained by our umbrella model. They most likely come from the requirement for polar phospholipid headgroups to cover the nonpolar cholesterol to avoid the exposure of cholesterol to water and from the sharp decreasing of acyl chain conformation entropy due to cholesterol contact. This study together with our previous work demonstrate that the driving force of cholesterol-phospholipid mixing is a hydrophobic interaction, and multibody interactions dominate others over a wide range of cholesterol concentration.

A Coupled Helicopter Rotor/Fuselage Dynamics Model Using Finite Element Multi-body

Directory of Open Access Journals (Sweden)

Cheng Qi-you

2016-01-01

Full Text Available To develop a coupled rotor/flexible fuselage model for vibration reduction studies, the equation of coupled rotor-fuselage is set up based on the theory of multi-body dynamics, and the dynamic analysis model is established with the software MSC.ADMAS and MSC.NASTRAN. The frequencies and vibration acceleration responses of the system are calculated with the model of coupled rotor-fuselage, and the results are compared with those of uncoupled modeling method. Analysis results showed that compared with uncoupled model, the dynamic characteristic obtained by the model of coupled rotor-fuselage are some different. The intrinsic frequency of rotor is increased with the increase of rotational velocities. The results also show that the flying speed has obvious influence on the vibration acceleration responses of the fuselage. The vibration acceleration response in the vertical direction is much higher at the low speed and high speed flight conditions.

Flexible Multibody Systems Models Using Composite Materials Components

International Nuclear Information System (INIS)

Neto, Maria Augusta; Ambr'osio, Jorge A. C.; Leal, Rog'erio Pereira

2004-01-01

The use of a multibody methodology to describe the large motion of complex systems that experience structural deformations enables to represent the complete system motion, the relative kinematics between the components involved, the deformation of the structural members and the inertia coupling between the large rigid body motion and the system elastodynamics. In this work, the flexible multibody dynamics formulations of complex models are extended to include elastic components made of composite materials, which may be laminated and anisotropic. The deformation of any structural member must be elastic and linear, when described in a coordinate frame fixed to one or more material points of its domain, regardless of the complexity of its geometry. To achieve the proposed flexible multibody formulation, a finite element model for each flexible body is used. For the beam composite material elements, the sections properties are found using an asymptotic procedure that involves a two-dimensional finite element analysis of their cross-section. The equations of motion of the flexible multibody system are solved using an augmented Lagrangian formulation and the accelerations and velocities are integrated in time using a multi-step multi-order integration algorithm based on the Gear method

Comparative multibody dynamics analysis of falls from playground climbing frames.

Science.gov (United States)

Forero Rueda, M A; Gilchrist, M D

2009-10-30

This paper shows the utility of multibody dynamics in evaluating changes in injury related parameters of the head and lower limbs of children following falls from playground climbing frames. A particular fall case was used as a starting point to analyze the influence of surface properties, posture of the body at impact, and intermediate collisions against the climbing frame before impacting the ground. Simulations were made using the 6-year-old pedestrian MADYMO rigid body model and scaled head contact characteristics. Energy absorbing surfaces were shown to reduce injury severity parameters by up to 30-80% of those of rigid surfaces, depending on impact posture and surface. Collisions against components of a climbing frame during a fall can increase injury severity of the final impact of the head with the ground by more than 90%. Negligible changes are associated with lower limb injury risks when different surfacing materials are used. Computer reconstructions of actual falls that are intended to quantify the severity of physical injuries rely on accurate knowledge of initial conditions prior to falling, intermediate kinematics of the fall and the orientation of the body when it impacts against the ground. Multibody modelling proved to be a valuable tool to analyze the quality of eyewitness information and analyze the relative injury risk associated with changes in components influencing fall injuries from playground climbing frames. Such simulations can also support forensic investigations by evaluating alternative hypotheses for the sequence of kinematic motion of falls which result in known injuries.

Modeling multibody systems with uncertainties. Part II: Numerical applications

Energy Technology Data Exchange (ETDEWEB)

Sandu, Corina, E-mail: csandu@vt.edu; Sandu, Adrian; Ahmadian, Mehdi [Virginia Polytechnic Institute and State University, Mechanical Engineering Department (United States)

2006-04-15

This study applies generalized polynomial chaos theory to model complex nonlinear multibody dynamic systems operating in the presence of parametric and external uncertainty. Theoretical and computational aspects of this methodology are discussed in the companion paper 'Modeling Multibody Dynamic Systems With Uncertainties. Part I: Theoretical and Computational Aspects .In this paper we illustrate the methodology on selected test cases. The combined effects of parametric and forcing uncertainties are studied for a quarter car model. The uncertainty distributions in the system response in both time and frequency domains are validated against Monte-Carlo simulations. Results indicate that polynomial chaos is more efficient than Monte Carlo and more accurate than statistical linearization. The results of the direct collocation approach are similar to the ones obtained with the Galerkin approach. A stochastic terrain model is constructed using a truncated Karhunen-Loeve expansion. The application of polynomial chaos to differential-algebraic systems is illustrated using the constrained pendulum problem. Limitations of the polynomial chaos approach are studied on two different test problems, one with multiple attractor points, and the second with a chaotic evolution and a nonlinear attractor set. The overall conclusion is that, despite its limitations, generalized polynomial chaos is a powerful approach for the simulation of multibody dynamic systems with uncertainties.

Modeling multibody systems with uncertainties. Part II: Numerical applications

International Nuclear Information System (INIS)

Sandu, Corina; Sandu, Adrian; Ahmadian, Mehdi

2006-01-01

This study applies generalized polynomial chaos theory to model complex nonlinear multibody dynamic systems operating in the presence of parametric and external uncertainty. Theoretical and computational aspects of this methodology are discussed in the companion paper 'Modeling Multibody Dynamic Systems With Uncertainties. Part I: Theoretical and Computational Aspects .In this paper we illustrate the methodology on selected test cases. The combined effects of parametric and forcing uncertainties are studied for a quarter car model. The uncertainty distributions in the system response in both time and frequency domains are validated against Monte-Carlo simulations. Results indicate that polynomial chaos is more efficient than Monte Carlo and more accurate than statistical linearization. The results of the direct collocation approach are similar to the ones obtained with the Galerkin approach. A stochastic terrain model is constructed using a truncated Karhunen-Loeve expansion. The application of polynomial chaos to differential-algebraic systems is illustrated using the constrained pendulum problem. Limitations of the polynomial chaos approach are studied on two different test problems, one with multiple attractor points, and the second with a chaotic evolution and a nonlinear attractor set. The overall conclusion is that, despite its limitations, generalized polynomial chaos is a powerful approach for the simulation of multibody dynamic systems with uncertainties

Flexible joints in structural and multibody dynamics

Directory of Open Access Journals (Sweden)

O. A. Bauchau

2013-02-01

Full Text Available Flexible joints, sometimes called bushing elements or force elements, are found in all structural and multibody dynamics codes. In their simplest form, flexible joints simply consist of sets of three linear and three torsional springs placed between two nodes of the model. For infinitesimal deformations, the selection of the lumped spring constants is an easy task, which can be based on a numerical simulation of the joint or on experimental measurements. If the joint undergoes finite deformations, identification of its stiffness characteristics is not so simple, specially if the joint is itself a complex system. When finite deformations occur, the definition of deformation measures becomes a critical issue. This paper proposes a family of tensorial deformation measures suitable for elastic bodies of finite dimension. These families are generated by two parameters that can be used to modify the constitutive behavior of the joint, while maintaining the tensorial nature of the deformation measures. Numerical results demonstrate the objectivity of the deformations measures, a feature that is not shared by the deformations measures presently used in the literature. The impact of the choice of the two parameters on the constitutive behavior of the flexible joint is also investigated.

Parallel Evolutionary Optimization of Multibody Systems with Application to Railway Dynamics

Energy Technology Data Exchange (ETDEWEB)

Eberhard, Peter [University of Erlangen-Nuremberg, Institute of Applied Mechanics (Germany)], E-mail: eberhard@ltm.uni-erlangen.de; Dignath, Florian [University of Stuttgart, Institute B of Mechanics (Germany)], E-mail: fd@mechb.uni-stuttgart.de; Kuebler, Lars [University of Erlangen-Nuremberg, Institute of Applied Mechanics (Germany)], E-mail: kuebler@ltm.uni-erlangen.de

2003-03-15

The optimization of multibody systems usually requires many costly criteria computations since the equations of motion must be evaluated by numerical time integration for each considered design. For actively controlled or flexible multibody systems additional difficulties arise as the criteria may contain non-differentiable points or many local minima. Therefore, in this paper a stochastic evolution strategy is used in combination with parallel computing in order to reduce the computation times whilst keeping the inherent robustness. For the parallelization a master-slave approach is used in a heterogeneous workstation/PC cluster. The pool-of-tasks concept is applied in order to deal with the frequently changing workloads of different machines in the cluster. In order to analyze the performance of the parallel optimization method, the suspension of an ICE passenger coach, modeled as an elastic multibody system, is optimized simultaneously with regard to several criteria including vibration damping and a criterion related to safety against derailment. The iterative and interactive nature of a typical optimization process for technical systems is emphasized.

Parallel Evolutionary Optimization of Multibody Systems with Application to Railway Dynamics

International Nuclear Information System (INIS)

Eberhard, Peter; Dignath, Florian; Kuebler, Lars

2003-01-01

The optimization of multibody systems usually requires many costly criteria computations since the equations of motion must be evaluated by numerical time integration for each considered design. For actively controlled or flexible multibody systems additional difficulties arise as the criteria may contain non-differentiable points or many local minima. Therefore, in this paper a stochastic evolution strategy is used in combination with parallel computing in order to reduce the computation times whilst keeping the inherent robustness. For the parallelization a master-slave approach is used in a heterogeneous workstation/PC cluster. The pool-of-tasks concept is applied in order to deal with the frequently changing workloads of different machines in the cluster. In order to analyze the performance of the parallel optimization method, the suspension of an ICE passenger coach, modeled as an elastic multibody system, is optimized simultaneously with regard to several criteria including vibration damping and a criterion related to safety against derailment. The iterative and interactive nature of a typical optimization process for technical systems is emphasized

Multibody system dynamics and mechatronics. Plenary lecture

Energy Technology Data Exchange (ETDEWEB)

Hiller, M.H.; Hirsch, K. [Duisburg-Essen Univ., Duisburg (Germany). Faculty of Engineering

2006-02-15

Mechatronics as an interdisciplinary combination of domains of mechanical engineering, electrical engineering, electronics, and computer science has developed in industry and universities since the eighties of the last century, and it is meanwhile fully established in many technical areas. The main focus of the mechatronic approach is to extend and to complete the design process of mechanical and more general engineering systems by incorporating from the very beginning sensors and controllers - which includes also the required information processing - and thus being able to generate partly intelligent products. The components and modules of such systems originate from mechanical engineering, from electrical engineering or from other engineering domains. Methods for describing and designing these components and modules are based in the fields of applied mechanics, electrical engineering, system theory, control and automation theory, and information processing. In particular, in mechatronic systems like robots, manipulation systems, machine tools, or all kinds of vehicles, the multibody systems approach offers a powerful tool to model the mechanical properties of the system in an appropriate manner. In this paper, methodologies for the development of formalisms and software for modeling and simulation of multibody and mechatronic systems will be presented and illustrated by examples from automotive systems and robotics. (orig.)

Research on The Construction of Flexible Multi-body Dynamics Model based on Virtual Components

Science.gov (United States)

Dong, Z. H.; Ye, X.; Yang, F.

2018-05-01

Focus on the harsh operation condition of space manipulator, which cannot afford relative large collision momentum, this paper proposes a new concept and technology, called soft-contact technology. In order to solve the problem of collision dynamics of flexible multi-body system caused by this technology, this paper also proposes the concepts of virtual components and virtual hinges, and constructs flexible dynamic model based on virtual components, and also studies on its solutions. On this basis, this paper uses NX to carry out model and comparison simulation for space manipulator in 3 different modes. The results show that using the model of multi-rigid body + flexible body hinge + controllable damping can make effective control on amplitude for the force and torque caused by target satellite collision.

Attitude coordination of multi-HUG formation based on multibody system theory

Science.gov (United States)

Xue, Dong-yang; Wu, Zhi-liang; Qi, Er-mai; Wang, Yan-hui; Wang, Shu-xin

2017-04-01

Application of multiple hybrid underwater gliders (HUGs) is a promising method for large scale, long-term ocean survey. Attitude coordination has become a requisite for task execution of multi-HUG formation. In this paper, a multibody model is presented for attitude coordination among agents in the HUG formation. The HUG formation is regarded as a multi-rigid body system. The interaction between agents in the formation is described by artificial potential field (APF) approach. Attitude control torque is composed of a conservative torque generated by orientation potential field and a dissipative term related with angular velocity. Dynamic modeling of the multibody system is presented to analyze the dynamic process of the HUG formation. Numerical calculation is carried out to simulate attitude synchronization with two kinds of formation topologies. Results show that attitude synchronization can be fulfilled based on the multibody method described in this paper. It is also indicated that different topologies affect attitude control quality with respect to energy consumption and adjusting time. Low level topology should be adopted during formation control scheme design to achieve a better control effect.

Dynamic Behavior of Wind Turbine by a Mixed Flexible-Rigid Multi-Body Model

Science.gov (United States)

Wang, Jianhong; Qin, Datong; Ding, Yi

A mixed flexible-rigid multi-body model is presented to study the dynamic behavior of a horizontal axis wind turbine. The special attention is given to flexible body: flexible rotor is modeled by a newly developed blade finite element, support bearing elasticities, variations in the number of teeth in contact as well as contact tooth's elasticities are mainly flexible components in the power train. The couple conditions between different subsystems are established by constraint equations. The wind turbine model is generated by coupling models of rotor, power train and generator with constraint equations together. Based on this model, an eigenproblem analysis is carried out to show the mode shape of rotor and power train at a few natural frequencies. The dynamic responses and contact forces among gears under constant wind speed and fixed pitch angle are analyzed.

Active vibration control of spatial flexible multibody systems

International Nuclear Information System (INIS)

Neto, Maria Augusta; Ambrósio, Jorge A. C.; Roseiro, Luis M.; Amaro, A.; Vasques, C. M. A.

2013-01-01

In this work a flexible multibody dynamics formulation of complex models including elastic components made of composite materials is extended to include piezoelectric sensors and actuators. The only limitation for the deformation of a structural member is that they must remain elastic and linear when described in a coordinate frame fixed to a material point or region of its domain. The flexible finite-element model of each flexible body is obtained referring the flexible body nodal coordinates to the body fixed frame and using a diagonalized mass description of the inertia in the mass matrix and on the gyroscopic force vector. The modal superposition technique is used to reduce the number of generalized coordinates to a reasonable dimension for complex shaped structural models of flexible bodies. The active vibration control of the flexible multibody components is implemented using an asymmetric collocated piezoelectric sensor/actuator pair. An electromechanically coupled model is taken into account to properly consider the surface-bonded piezoelectric transducers and their effects on the time and spatial response of the flexible multibody components. The electromechanical effects are introduced in the flexible multibody equations of motion by the use of beam and plate/shell elements, developed to this purpose. A comparative study between the classical control strategies, constant gain and amplitude velocity feedback, and optimal control strategy, linear quadratic regulator (LQR), is performed in order to investigate their effectiveness to suppress vibrations in structures with piezoelectric sensing and actuating patches.

Active vibration control of spatial flexible multibody systems

Energy Technology Data Exchange (ETDEWEB)

Neto, Maria Augusta, E-mail: augusta.neto@dem.uc.pt [Universidade de Coimbra (Polo II), Departamento de Engenharia Mecanica, Faculdade de Ciencia e Tecnologia (Portugal); Ambrosio, Jorge A. C., E-mail: jorge@dem.ist.utl.pt [Instituto Superior Tecnico, Instituto de Engenharia Mecanica (Portugal); Roseiro, Luis M., E-mail: lroseiro@isec.pt [Instituto Superior de Engenharia de Coimbra, Departamento de Engenharia Mecanica (Portugal); Amaro, A., E-mail: ana.amaro@dem.uc.pt [Universidade de Coimbra (Polo II), Departamento de Engenharia Mecanica, Faculdade de Ciencia e Tecnologia (Portugal); Vasques, C. M. A., E-mail: cvasques@inegi.up.pt [Universidade do Porto, INEGI-Instituto de Engenharia Mecanica e Gestao Industrial (Portugal)

2013-06-15

In this work a flexible multibody dynamics formulation of complex models including elastic components made of composite materials is extended to include piezoelectric sensors and actuators. The only limitation for the deformation of a structural member is that they must remain elastic and linear when described in a coordinate frame fixed to a material point or region of its domain. The flexible finite-element model of each flexible body is obtained referring the flexible body nodal coordinates to the body fixed frame and using a diagonalized mass description of the inertia in the mass matrix and on the gyroscopic force vector. The modal superposition technique is used to reduce the number of generalized coordinates to a reasonable dimension for complex shaped structural models of flexible bodies. The active vibration control of the flexible multibody components is implemented using an asymmetric collocated piezoelectric sensor/actuator pair. An electromechanically coupled model is taken into account to properly consider the surface-bonded piezoelectric transducers and their effects on the time and spatial response of the flexible multibody components. The electromechanical effects are introduced in the flexible multibody equations of motion by the use of beam and plate/shell elements, developed to this purpose. A comparative study between the classical control strategies, constant gain and amplitude velocity feedback, and optimal control strategy, linear quadratic regulator (LQR), is performed in order to investigate their effectiveness to suppress vibrations in structures with piezoelectric sensing and actuating patches.

6 DOF articulated-arm robot and mobile platform: Dynamic modelling as Multibody System and its validation via Experimental Modal Analysis.

Science.gov (United States)

Toledo Fuentes, A.; Kipfmueller, M.; José Prieto, M. A.

2017-10-01

Mobile manipulators are becoming a key instrument to increase the flexibility in industrial processes. Some of their requirements include handling of objects with different weights and sizes and their “fast” transportation, without jeopardizing production workers and machines. The compensation of forces affecting the system dynamic is therefore needed to avoid unwanted oscillations and tilting by sudden accelerations and decelerations. One general solution may be the implementation of external positioning elements to active stabilize the system. To accomplish the approach, the dynamic behavior of a robotic arm and a mobile platform was investigated to develop the stabilization mechanism using multibody simulations. The methodology used was divided into two phases for each subsystem: their natural frequencies and modal shapes were obtained using experimental modal analyses. Then, based on these experimental results, multibody simulation models (MBS) were set up and its dynamical parameters adjusted. Their modal shapes together with their obtained natural frequencies allowed a quantitative and qualitative analysis. In summary, the MBS models were successfully validated with the real subsystems, with a maximal percentage error of 15%. These models will serve as the basis for future steps in the design of the external actuators and its control strategy using a co-simulation tool.

Heat flux expressions that satisfy the conservation laws in atomistic system involving multibody potentials

Energy Technology Data Exchange (ETDEWEB)

Fu, Yao, E-mail: Yao.Fu@colorado.edu; Song, Jeong-Hoon, E-mail: JH.Song@colorado.edu

2015-08-01

Heat flux expressions are derived for multibody potential systems by extending the original Hardy's methodology and modifying Admal & Tadmor's formulas. The continuum thermomechanical quantities obtained from these two approaches are easy to compute from molecular dynamics (MD) results, and have been tested for a constant heat flux model in two distinctive systems: crystalline iron and polyethylene (PE) polymer. The convergence criteria and affecting parameters, i.e. spatial and temporal window size, and specific forms of localization function are found to be different between the two systems. The conservation of mass, momentum, and energy are discussed and validated within this atomistic–continuum bridging.

Heat flux expressions that satisfy the conservation laws in atomistic system involving multibody potentials

International Nuclear Information System (INIS)

Fu, Yao; Song, Jeong-Hoon

2015-01-01

Heat flux expressions are derived for multibody potential systems by extending the original Hardy's methodology and modifying Admal & Tadmor's formulas. The continuum thermomechanical quantities obtained from these two approaches are easy to compute from molecular dynamics (MD) results, and have been tested for a constant heat flux model in two distinctive systems: crystalline iron and polyethylene (PE) polymer. The convergence criteria and affecting parameters, i.e. spatial and temporal window size, and specific forms of localization function are found to be different between the two systems. The conservation of mass, momentum, and energy are discussed and validated within this atomistic–continuum bridging

Study on Parallel Processing for Efficient Flexible Multibody Analysis based on Subsystem Synthesis Method

Energy Technology Data Exchange (ETDEWEB)

Han, Jong-Boo; Song, Hajun; Kim, Sung-Soo [Chungnam Nat’l Univ., Daejeon (Korea, Republic of)

2017-06-15

Flexible multibody simulations are widely used in the industry to design mechanical systems. In flexible multibody dynamics, deformation coordinates are described either relatively in the body reference frame that is floating in the space or in the inertial reference frame. Moreover, these deformation coordinates are generated based on the discretization of the body according to the finite element approach. Therefore, the formulation of the flexible multibody system always deals with a huge number of degrees of freedom and the numerical solution methods require a substantial amount of computational time. Parallel computational methods are a solution for efficient computation. However, most of the parallel computational methods are focused on the efficient solution of large-sized linear equations. For multibody analysis, we need to develop an efficient formulation that could be suitable for parallel computation. In this paper, we developed a subsystem synthesis method for a flexible multibody system and proposed efficient parallel computational schemes based on the OpenMP API in order to achieve efficient computation. Simulations of a rotating blade system, which consists of three identical blades, were carried out with two different parallel computational schemes. Actual CPU times were measured to investigate the efficiency of the proposed parallel schemes.

Hard real-time multibody simulations using ARM-based embedded systems

Energy Technology Data Exchange (ETDEWEB)

Pastorino, Roland, E-mail: roland.pastorino@kuleuven.be, E-mail: rpastorino@udc.es; Cosco, Francesco, E-mail: francesco.cosco@kuleuven.be; Naets, Frank, E-mail: frank.naets@kuleuven.be; Desmet, Wim, E-mail: wim.desmet@kuleuven.be [KU Leuven, PMA division, Department of Mechanical Engineering (Belgium); Cuadrado, Javier, E-mail: javicuad@cdf.udc.es [Universidad de La Coruña, Laboratorio de Ingeniería Mecánica (Spain)

2016-05-15

The real-time simulation of multibody models on embedded systems is of particular interest for controllers and observers such as model predictive controllers and state observers, which rely on a dynamic model of the process and are customarily executed in electronic control units. This work first identifies the software techniques and tools required to easily write efficient code for multibody models to be simulated on ARM-based embedded systems. Automatic Programming and Source Code Translation are the two techniques that were chosen to generate source code for multibody models in different programming languages. Automatic Programming is used to generate procedural code in an intermediate representation from an object-oriented library and Source Code Translation is used to translate the intermediate representation automatically to an interpreted language or to a compiled language for efficiency purposes. An implementation of these techniques is proposed. It is based on a Python template engine and AST tree walkers for Source Code Generation and on a model-driven translator for the Source Code Translation. The code is translated from a metalanguage to any of the following four programming languages: Python-Numpy, Matlab, C++-Armadillo, C++-Eigen. Two examples of multibody models were simulated: a four-bar linkage with multiple loops and a 3D vehicle steering system. The code for these examples has been generated and executed on two ARM-based single-board computers. Using compiled languages, both models could be simulated faster than real-time despite the low resources and performance of these embedded systems. Finally, the real-time performance of both models was evaluated when executed in hard real-time on Xenomai for both embedded systems. This work shows through measurements that Automatic Programming and Source Code Translation are valuable techniques to develop real-time multibody models to be used in embedded observers and controllers.

Hard real-time multibody simulations using ARM-based embedded systems

International Nuclear Information System (INIS)

Pastorino, Roland; Cosco, Francesco; Naets, Frank; Desmet, Wim; Cuadrado, Javier

2016-01-01

The real-time simulation of multibody models on embedded systems is of particular interest for controllers and observers such as model predictive controllers and state observers, which rely on a dynamic model of the process and are customarily executed in electronic control units. This work first identifies the software techniques and tools required to easily write efficient code for multibody models to be simulated on ARM-based embedded systems. Automatic Programming and Source Code Translation are the two techniques that were chosen to generate source code for multibody models in different programming languages. Automatic Programming is used to generate procedural code in an intermediate representation from an object-oriented library and Source Code Translation is used to translate the intermediate representation automatically to an interpreted language or to a compiled language for efficiency purposes. An implementation of these techniques is proposed. It is based on a Python template engine and AST tree walkers for Source Code Generation and on a model-driven translator for the Source Code Translation. The code is translated from a metalanguage to any of the following four programming languages: Python-Numpy, Matlab, C++-Armadillo, C++-Eigen. Two examples of multibody models were simulated: a four-bar linkage with multiple loops and a 3D vehicle steering system. The code for these examples has been generated and executed on two ARM-based single-board computers. Using compiled languages, both models could be simulated faster than real-time despite the low resources and performance of these embedded systems. Finally, the real-time performance of both models was evaluated when executed in hard real-time on Xenomai for both embedded systems. This work shows through measurements that Automatic Programming and Source Code Translation are valuable techniques to develop real-time multibody models to be used in embedded observers and controllers.

Development of Constraint Force Equation Methodology for Application to Multi-Body Dynamics Including Launch Vehicle Stage Seperation

Science.gov (United States)

Pamadi, Bandu N.; Toniolo, Matthew D.; Tartabini, Paul V.; Roithmayr, Carlos M.; Albertson, Cindy W.; Karlgaard, Christopher D.

2016-01-01

The objective of this report is to develop and implement a physics based method for analysis and simulation of multi-body dynamics including launch vehicle stage separation. The constraint force equation (CFE) methodology discussed in this report provides such a framework for modeling constraint forces and moments acting at joints when the vehicles are still connected. Several stand-alone test cases involving various types of joints were developed to validate the CFE methodology. The results were compared with ADAMS(Registered Trademark) and Autolev, two different industry standard benchmark codes for multi-body dynamic analysis and simulations. However, these two codes are not designed for aerospace flight trajectory simulations. After this validation exercise, the CFE algorithm was implemented in Program to Optimize Simulated Trajectories II (POST2) to provide a capability to simulate end-to-end trajectories of launch vehicles including stage separation. The POST2/CFE methodology was applied to the STS-1 Space Shuttle solid rocket booster (SRB) separation and Hyper-X Research Vehicle (HXRV) separation from the Pegasus booster as a further test and validation for its application to launch vehicle stage separation problems. Finally, to demonstrate end-to-end simulation capability, POST2/CFE was applied to the ascent, orbit insertion, and booster return of a reusable two-stage-to-orbit (TSTO) vehicle concept. With these validation exercises, POST2/CFE software can be used for performing conceptual level end-to-end simulations, including launch vehicle stage separation, for problems similar to those discussed in this report.

Transfer matrix method for dynamics modeling and independent modal space vibration control design of linear hybrid multibody system

Science.gov (United States)

Rong, Bao; Rui, Xiaoting; Lu, Kun; Tao, Ling; Wang, Guoping; Ni, Xiaojun

2018-05-01

In this paper, an efficient method of dynamics modeling and vibration control design of a linear hybrid multibody system (MS) is studied based on the transfer matrix method. The natural vibration characteristics of a linear hybrid MS are solved by using low-order transfer equations. Then, by constructing the brand-new body dynamics equation, augmented operator and augmented eigenvector, the orthogonality of augmented eigenvector of a linear hybrid MS is satisfied, and its state space model expressed in each independent model space is obtained easily. According to this dynamics model, a robust independent modal space-fuzzy controller is designed for vibration control of a general MS, and the genetic optimization of some critical control parameters of fuzzy tuners is also presented. Two illustrative examples are performed, which results show that this method is computationally efficient and with perfect control performance.

Applications of Lie Group Theory to the Modeling and Control of Multibody Systems

International Nuclear Information System (INIS)

Mladenova, Clementina D.

1999-01-01

This paper reviews our research activities concerning the modeling and control of rigid and elastic joint multibody mechanical systems, including some investigations into nonholonomic systems. Bearing in mind the different parameterizations of the rotation group in three-dimensional space SO(3), and the fact that the properties of the parameterization more or less influence the efficiency of the dynamics model, here the so-called vector parameter is used for parallel considerations of rigid body motion and of rigid and elastic joint multibody mechanical systems. Besides the fundamental role of this study, the vector-parameter approach is efficient in its computational aspect and quite convenient for real time simulation and control. The consideration of the mechanical system on the configuration space of pure vector parameters with a group structure opens the possibilities for the Lie group theory to be applied in problems of dynamics and control

Investigating the running abilities of Tyrannosaurus rex using stress-constrained multibody dynamic analysis

Directory of Open Access Journals (Sweden)

William I. Sellers

2017-07-01

Full Text Available The running ability of Tyrannosaurus rex has been intensively studied due to its relevance to interpretations of feeding behaviour and the biomechanics of scaling in giant predatory dinosaurs. Different studies using differing methodologies have produced a very wide range of top speed estimates and there is therefore a need to develop techniques that can improve these predictions. Here we present a new approach that combines two separate biomechanical techniques (multibody dynamic analysis and skeletal stress analysis to demonstrate that true running gaits would probably lead to unacceptably high skeletal loads in T. rex. Combining these two approaches reduces the high-level of uncertainty in previous predictions associated with unknown soft tissue parameters in dinosaurs, and demonstrates that the relatively long limb segments of T. rex—long argued to indicate competent running ability—would actually have mechanically limited this species to walking gaits. Being limited to walking speeds contradicts arguments of high-speed pursuit predation for the largest bipedal dinosaurs like T. rex, and demonstrates the power of multiphysics approaches for locomotor reconstructions of extinct animals.

Recursive thoughts on the simulation of the flexible multibody dynamics of slender offshore structures

NARCIS (Netherlands)

Schilder, Jurnan Paul; Ellenbroek, Marcellinus Hermannus Maria; de Boer, A.

2017-01-01

In this work, the floating frame of reference formulation is used to create a flexible multibody model of slender offshore structures such as pipelines and risers. It is shown that due to the chain-like topology of the considered structures, the equation of motion can be expressed in terms of

Experimental validation of flexible multibody dynamics beam formulations

Energy Technology Data Exchange (ETDEWEB)

Bauchau, Olivier A., E-mail: olivier.bauchau@sjtu.edu.cn; Han, Shilei [University of Michigan-Shanghai Jiao Tong University Joint Institute (China); Mikkola, Aki; Matikainen, Marko K. [Lappeenranta University of Technology, Department of Mechanical Engineering (Finland); Gruber, Peter [Austrian Center of Competence in Mechatronics GmbH (Austria)

2015-08-15

In this paper, the accuracies of the geometrically exact beam and absolute nodal coordinate formulations are studied by comparing their predictions against an experimental data set referred to as the “Princeton beam experiment.” The experiment deals with a cantilevered beam experiencing coupled flap, lag, and twist deformations. In the absolute nodal coordinate formulation, two different beam elements are used. The first is based on a shear deformable approach in which the element kinematics is described using two nodes. The second is based on a recently proposed approach featuring three nodes. The numerical results for the geometrically exact beam formulation and the recently proposed three-node absolute nodal coordinate formulation agree well with the experimental data. The two-node beam element predictions are similar to those of linear beam theory. This study suggests that a careful and thorough evaluation of beam elements must be carried out to assess their ability to deal with the three-dimensional deformations typically found in flexible multibody systems.

An Efficient Method for Synthesis of Planar Multibody Systems including Shape of Bodies as Design Variables

DEFF Research Database (Denmark)

Hansen, Michael R.; Hansen, John Michael

1998-01-01

A point contact joint has been developed and implemented in a joint coordinate based planar multibody dynamics analysis program that also supports revolute and translational joints. Further, a segment library for the definition of the contours of the point contact joints has been integrated...

Three-dimensional formulation of rigid-flexible multibody systems with flexible beam elements

International Nuclear Information System (INIS)

Garcia-Vallejo, D.; Mayo, J.; Escalona, J. L.; Dominguez, J.

2008-01-01

Multibody systems generally contain solids with appreciable deformations and which decisively influence the dynamics of the system. These solids have to be modeled by means of special formulations for flexible solids. At the same time, other solids are of such a high stiffness that they may be considered rigid, which simplifies their modeling. For these reasons, for a rigid-flexible multibody system, two types of formulations coexist in the equations of the system. Among the different possibilities provided in the literature on the material, the formulation in natural coordinates and the formulation in absolute nodal coordinates are utilized in this paper to model the rigid and flexible solids, respectively. This paper contains a mixed formulation based on the possibility of sharing coordinates between a rigid solid and a flexible solid. The global mass matrix of the system is shown to be constant and, in addition, many of the constraint equations obtained upon utilizing these formulations are linear and can be eliminated

Method of Obtaining High Resolution Intrinsic Wire Boom Damping Parameters for Multi-Body Dynamics Simulations

Science.gov (United States)

Yew, Alvin G.; Chai, Dean J.; Olney, David J.

2010-01-01

The goal of NASA's Magnetospheric MultiScale (MMS) mission is to understand magnetic reconnection with sensor measurements from four spinning satellites flown in a tight tetrahedron formation. Four of the six electric field sensors on each satellite are located at the end of 60- meter wire booms to increase measurement sensitivity in the spin plane and to minimize motion coupling from perturbations on the main body. A propulsion burn however, might induce boom oscillations that could impact science measurements if oscillations do not damp to values on the order of 0.1 degree in a timely fashion. Large damping time constants could also adversely affect flight dynamics and attitude control performance. In this paper, we will discuss the implementation of a high resolution method for calculating the boom's intrinsic damping, which was used in multi-body dynamics simulations. In summary, experimental data was obtained with a scaled-down boom, which was suspended as a pendulum in vacuum. Optical techniques were designed to accurately measure the natural decay of angular position and subsequently, data processing algorithms resulted in excellent spatial and temporal resolutions. This method was repeated in a parametric study for various lengths, root tensions and vacuum levels. For all data sets, regression models for damping were applied, including: nonlinear viscous, frequency-independent hysteretic, coulomb and some combination of them. Our data analysis and dynamics models have shown that the intrinsic damping for the baseline boom is insufficient, thereby forcing project management to explore mitigation strategies.

Development of Viscoelastic Multi-Body Simulation and Impact Response Analysis of a Ballasted Railway Track under Cyclic Loading

Directory of Open Access Journals (Sweden)

Daisuke Nishiura

2017-06-01

Full Text Available Simulation of a large number of deformable bodies is often difficult because complex high-level modeling is required to address both multi-body contact and viscoelastic deformation. This necessitates the combined use of a discrete element method (DEM and a finite element method (FEM. In this study, a quadruple discrete element method (QDEM was developed for dynamic analysis of viscoelastic materials using a simpler algorithm compared to the standard FEM. QDEM easily incorporates the contact algorithm used in DEM. As the first step toward multi-body simulation, the fundamental performance of QDEM was investigated for viscoelastic analysis. The amplitude and frequency of cantilever elastic vibration were nearly equal to those obtained by the standard FEM. A comparison of creep recovery tests with an analytical solution showed good agreement between them. In addition, good correlation between the attenuation degree and the real physical viscosity was confirmed for viscoelastic vibration analysis. Therefore, the high accuracy of QDEM in the fundamental analysis of infinitesimal viscoelastic deformations was verified. Finally, the impact response of a ballast and sleeper under cyclic loading on a railway track was analyzed using QDEM as an application of deformable multi-body dynamics. The results showed that the vibration of the ballasted track was qualitatively in good agreement with the actual measurements. Moreover, the ballast layer with high friction reduced the ballasted track deterioration. This study suggests that QDEM, as an alternative to DEM and FEM, can provide deeper insights into the contact dynamics of a large number of deformable bodies.

Application of stabilization techniques in the dynamic analysis of multibody systems

Directory of Open Access Journals (Sweden)

Hajžman M.

2007-11-01

Full Text Available This paper is intended to the discussion of possible methods for the solution of the motion equations of constrained multibody systems. They can be formulated in the form of differential-algebraic equations and their numerical solution brings the problems of constraint violation and numerical stability. Therefore special methods were proposed to handle these problems. Various approaches for the numerical solution of equations are briefly reviewed and the application of the Baumgarte’s stabilization method on testing examples is shown. The paper was motivated by the effort to find the suitable solution methods for the equations of motion in the form of differentialalgebraic equations using the MATLAB standard computational system.

An investigation of the structural dynamic behaviour of a vehicle transmission by means of multibody simulation; Untersuchung des strukturdynamischen und akustischen Verhaltens eines Fahrzeuggetriebes mit MKS

Energy Technology Data Exchange (ETDEWEB)

Gross, Volker [ZF Friedrichshafen AG, Friedrichshafen (Germany)

2011-07-01

The legal regulations and the customers' requirements as regards vehicle comfort are growing more and more stringent. This also includes the transmission systems, as they are expected not so show any obvious acoustic or dynamic weaknesses. Modern simulation methods permit evaluation and optimization of structure-borne and airborne noise in the early stage of development. Especially the FE method is a well-established technique for the simulation of structure-borne sound. With regard to complex transmissions, multibody simulations (MBS) can provide valuable insights for a realistic evaluation of the dynamic behaviour of a transmission. This is demonstrated using a truck transmission as an example. (orig.)

Modelling of joints with clearance and friction in multibody dynamic simulation of automotive differentials

OpenAIRE

Virlez, Geoffrey; Bruls, Olivier; Tromme, Emmanuel; Duysinx, Pierre

2012-01-01

Defects in kinematic joints can sometimes highly influence the simulation response of the whole multibody system within which these joints are included. For instance, the clearance, the friction, the lubrication and the flexibility affect the transient behaviour, reduce the component life and produce noise and vibration for classical joints such as prismatic, cylindric or universal joint. In this work, a new 3D cylindrical joint model which accounts for the clearance, the misalignment and the...

Comparison between vertical acceleration data from acquired signals and multibody model for an off-road vehicle

Directory of Open Access Journals (Sweden)

Cristian Padilha Fontoura

2018-02-01

Full Text Available SAE Mini Baja competitions require efforts in developing a reliable vehicle project that enables their teams to manage time and resources wisely. Vehicle simulations are one the best ways to deal with these conditions and prevent failure during a test. This work outlines the methodology that was carried out for validating the multibody dynamics model of a Mini Baja vehicle through vertical acceleration data acquisition. The data was acquired with the vehicle in different sets of obstacles, based on those seen in previously held competitions. Simulation was done through ADAMS/Car, with the vehicle’s multibody model being simulated in different three-dimensional roads, counterpart to those where data acquisition took place. Simulation data, when compared to acquired acceleration signals for most of the obstacles, exhibited equivalence. Additional data computation revealed that the spectra in the frequency domain presented most severe loads concentrated between 0 and 20 Hz, incoming mostly from road unevenness. Gathering such data, by the presented approach can assist future analyses and guide the Baja Team in defining an improved project by predicting its dynamic behavior.

A massively parallel algorithm for the solution of constrained equations of motion with applications to large-scale, long-time molecular dynamics simulations

Energy Technology Data Exchange (ETDEWEB)

Fijany, A. [Jet Propulsion Lab., Pasadena, CA (United States); Coley, T.R. [Virtual Chemistry, Inc., San Diego, CA (United States); Cagin, T.; Goddard, W.A. III [California Institute of Technology, Pasadena, CA (United States)

1997-12-31

Successful molecular dynamics (MD) simulation of large systems (> million atoms) for long times (> nanoseconds) requires the integration of constrained equations of motion (CEOM). Constraints are used to eliminate high frequency degrees of freedom (DOF) and to allow the use of rigid bodies. Solving the CEOM allows for larger integration time-steps and helps focus the simulation on the important collective dynamics of chemical, biological, and materials systems. We explore advances in multibody dynamics which have resulted in O(N) algorithms for propagating the CEOM. However, because of their strictly sequential nature, the computational time required by these algorithms does not scale down with increased numbers of processors. We then present the new constraint force algorithm for solving the CEOM and show that this algorithm is fully parallelizable, leading to a computational cost of O(N/P+IogP) for N DOF on P processors.

Constraint treatment techniques and parallel algorithms for multibody dynamic analysis. Ph.D. Thesis

Science.gov (United States)

Chiou, Jin-Chern

1990-01-01

Computational procedures for kinematic and dynamic analysis of three-dimensional multibody dynamic (MBD) systems are developed from the differential-algebraic equations (DAE's) viewpoint. Constraint violations during the time integration process are minimized and penalty constraint stabilization techniques and partitioning schemes are developed. The governing equations of motion, a two-stage staggered explicit-implicit numerical algorithm, are treated which takes advantage of a partitioned solution procedure. A robust and parallelizable integration algorithm is developed. This algorithm uses a two-stage staggered central difference algorithm to integrate the translational coordinates and the angular velocities. The angular orientations of bodies in MBD systems are then obtained by using an implicit algorithm via the kinematic relationship between Euler parameters and angular velocities. It is shown that the combination of the present solution procedures yields a computationally more accurate solution. To speed up the computational procedures, parallel implementation of the present constraint treatment techniques, the two-stage staggered explicit-implicit numerical algorithm was efficiently carried out. The DAE's and the constraint treatment techniques were transformed into arrowhead matrices to which Schur complement form was derived. By fully exploiting the sparse matrix structural analysis techniques, a parallel preconditioned conjugate gradient numerical algorithm is used to solve the systems equations written in Schur complement form. A software testbed was designed and implemented in both sequential and parallel computers. This testbed was used to demonstrate the robustness and efficiency of the constraint treatment techniques, the accuracy of the two-stage staggered explicit-implicit numerical algorithm, and the speed up of the Schur-complement-based parallel preconditioned conjugate gradient algorithm on a parallel computer.

Criteria of benchmark selection for efficient flexible multibody system formalisms

Directory of Open Access Journals (Sweden)

Valášek M.

2007-10-01

Full Text Available The paper deals with the selection process of benchmarks for testing and comparing efficient flexible multibody formalisms. The existing benchmarks are briefly summarized. The purposes for benchmark selection are investigated. The result of this analysis is the formulation of the criteria of benchmark selection for flexible multibody formalisms. Based on them the initial set of suitable benchmarks is described. Besides that the evaluation measures are revised and extended.

An Improved Rigid Multibody Model for the Dynamic Analysis of the Planetary Gearbox in a Wind Turbine

Directory of Open Access Journals (Sweden)

Wenguang Yang

2016-01-01

Full Text Available This paper proposes an improved rigid multibody model for the dynamic analysis of the planetary gearbox in a wind turbine. The improvements mainly include choosing the inertia frame as the reference frame of the carrier, the ring, and the sun and adding a new degree of freedom for each planet. An element assembly method is introduced to build the model, and a time-varying mesh stiffness model is presented. A planetary gear study case is employed to verify the validity of the improved model. Comparisons between the improvement model and the traditional model show that the natural characteristics are very close; the improved model can obtain the right equivalent moment of inertia of the planetary gear in the transient simulation, and all the rotation speeds satisfy the transmission relationships well; harmonic resonance and resonance modulation phenomena can be found in their vibration signals. The improved model is applied in a multistage gearbox dynamics analysis to reveal the prospects of the model. Modal analysis and transient analysis with and without time-varying mesh stiffness considered are conducted. The rotation speeds from the transient analysis are consistent with the theory, and resonance modulation can be found in the vibration signals.

A multibody motorcycle model with rigid-ring tyres: formulation and validation

Science.gov (United States)

Leonelli, Luca; Mancinelli, Nicolò

2015-06-01

The aim of this paper is the development and validation of a three-dimensional multibody motorcycle model including a rigid-ring tyre model, taking into account both the slopes and elevation of the road surface. In order to achieve accurate assessment of ride and handling performances of a road racing motorcycle, a tyre model capable of reproducing the dynamic response to actual road excitation is required. While a number of vehicle models with such feature are available for car application, the extension to the motorcycle modelling has not been addressed yet. To do so, a novel parametrisation for the general motorcycle kinematics is proposed, using a mixed reference point and relative coordinates approach. The resulting description, developed in terms of dependent coordinates, makes it possible to include the rigid-ring kinematics as well as road elevation and slopes, without affecting computational efficiency. The equations of motion for the whole multibody system are derived symbolically and the constraint equations arising from the dependent coordinate formulation are handled using the position and velocity vector projection technique. The resulting system of equations is integrated in time domain using a standard ordinary differential equation (ODE) algorithm. Finally, the model is validated with respect to experimentally measured data in both time and frequency domains.

A model partitioning method based on dynamic decoupling for the efficient simulation of multibody systems

Energy Technology Data Exchange (ETDEWEB)

Papadopoulos, Alessandro Vittorio, E-mail: alessandro.papadopoulos@control.lth.se [Lund University, Department of Automatic Control (Sweden); Leva, Alberto, E-mail: alberto.leva@polimi.it [Politecnico di Milano, Dipartimento di Elettronica, Informazione e Bioingegneria (Italy)

2015-06-15

The presence of different time scales in a dynamic model significantly hampers the efficiency of its simulation. In multibody systems the fact is particularly relevant, as the mentioned time scales may be very different, due, for example, to the coexistence of mechanical components controled by electronic drive units, and may also appear in conjunction with significant nonlinearities. This paper proposes a systematic technique, based on the principles of dynamic decoupling, to partition a model based on the time scales that are relevant for the particular simulation studies to be performed and as transparently as possible for the user. In accordance with said purpose, peculiar to the technique is its neat separation into two parts: a structural analysis of the model, which is general with respect to any possible simulation scenario, and a subsequent decoupled integration, which can conversely be (easily) tailored to the study at hand. Also, since the technique does not aim at reducing but rather at partitioning the model, the state space and the physical interpretation of the dynamic variables are inherently preserved. Moreover, the proposed analysis allows us to define some novel indices relative to the separability of the system, thereby extending the idea of “stiffness” in a way that is particularly keen to its use for the improvement of simulation efficiency, be the envisaged integration scheme monolithic, parallel, or even based on cosimulation. Finally, thanks to the way the analysis phase is conceived, the technique is naturally applicable to both linear and nonlinear models. The paper contains a methodological presentation of the proposed technique, which is related to alternatives available in the literature so as to evidence the peculiarities just sketched, and some application examples illustrating the achieved advantages and motivating the major design choice from an operational viewpoint.

A joint-space numerical model of metabolic energy expenditure for human multibody dynamic system.

Science.gov (United States)

Kim, Joo H; Roberts, Dustyn

2015-09-01

Metabolic energy expenditure (MEE) is a critical performance measure of human motion. In this study, a general joint-space numerical model of MEE is derived by integrating the laws of thermodynamics and principles of multibody system dynamics, which can evaluate MEE without the limitations inherent in experimental measurements (phase delays, steady state and task restrictions, and limited range of motion) or muscle-space models (complexities and indeterminacies from excessive DOFs, contacts and wrapping interactions, and reliance on in vitro parameters). Muscle energetic components are mapped to the joint space, in which the MEE model is formulated. A constrained multi-objective optimization algorithm is established to estimate the model parameters from experimental walking data also used for initial validation. The joint-space parameters estimated directly from active subjects provide reliable MEE estimates with a mean absolute error of 3.6 ± 3.6% relative to validation values, which can be used to evaluate MEE for complex non-periodic tasks that may not be experimentally verifiable. This model also enables real-time calculations of instantaneous MEE rate as a function of time for transient evaluations. Although experimental measurements may not be completely replaced by model evaluations, predicted quantities can be used as strong complements to increase reliability of the results and yield unique insights for various applications. Copyright © 2015 John Wiley & Sons, Ltd.

Particle-based solid for nonsmooth multidomain dynamics

Science.gov (United States)

Nordberg, John; Servin, Martin

2018-04-01

A method for simulation of elastoplastic solids in multibody systems with nonsmooth and multidomain dynamics is developed. The solid is discretised into pseudo-particles using the meshfree moving least squares method for computing the strain tensor. The particle's strain and stress tensor variables are mapped to a compliant deformation constraint. The discretised solid model thus fit a unified framework for nonsmooth multidomain dynamics simulations including rigid multibodies with complex kinematic constraints such as articulation joints, unilateral contacts with dry friction, drivelines, and hydraulics. The nonsmooth formulation allows for impact impulses to propagate instantly between the rigid multibody and the solid. Plasticity is introduced through an associative perfectly plastic modified Drucker-Prager model. The elastic and plastic dynamics are verified for simple test systems, and the capability of simulating tracked terrain vehicles driving on a deformable terrain is demonstrated.

Analysis of Large Flexible Body Deformation in Multibody Systems Using Absolute Coordinates

Energy Technology Data Exchange (ETDEWEB)

Dombrowski, Stefan von [Institute of Robotics and Mechatronics, German Aerospace Center (DLR) (Germany)], E-mail: stefan.von.dombrowski@dlr.de

2002-11-15

To consider large deformation problems in multibody system simulations a finite element approach, called absolute nodal coordinate.formulation,has been proposed. In this formulation absolute nodal coordinates and their material derivatives are applied to represent both deformation and rigid body motion. The choice of nodal variables allows a fully nonlinear representation of rigid body motion and can provide the exact rigid body inertia in the case of large rotations. The methodology is especially suited for but not limited to modeling of beams, cables and shells in multibody dynamics.This paper summarizes the absolute nodal coordinate formulation for a 3D Euler-Bernoulli beam model, in particular the definition of nodal variables, corresponding generalized elastic and inertia forces and equations of motion. The element stiffness matrix is a nonlinear function of the nodal variables even in the case of linearized strain/displacement relations. Nonlinear strain/displacement relations can be calculated from the global displacements using quadrature formulae.Computational examples are given which demonstrate the capabilities of the applied methodology. Consequences of the choice of shape.functions on the representation of internal forces are discussed. Linearized strain/displacement modeling is compared to the nonlinear approach and significant advantages of the latter, when using the absolute nodal coordinate formulation, are outlined.

Analysis of Large Flexible Body Deformation in Multibody Systems Using Absolute Coordinates

International Nuclear Information System (INIS)

Dombrowski, Stefan von

2002-01-01

To consider large deformation problems in multibody system simulations a finite element approach, called absolute nodal coordinate.formulation,has been proposed. In this formulation absolute nodal coordinates and their material derivatives are applied to represent both deformation and rigid body motion. The choice of nodal variables allows a fully nonlinear representation of rigid body motion and can provide the exact rigid body inertia in the case of large rotations. The methodology is especially suited for but not limited to modeling of beams, cables and shells in multibody dynamics.This paper summarizes the absolute nodal coordinate formulation for a 3D Euler-Bernoulli beam model, in particular the definition of nodal variables, corresponding generalized elastic and inertia forces and equations of motion. The element stiffness matrix is a nonlinear function of the nodal variables even in the case of linearized strain/displacement relations. Nonlinear strain/displacement relations can be calculated from the global displacements using quadrature formulae.Computational examples are given which demonstrate the capabilities of the applied methodology. Consequences of the choice of shape.functions on the representation of internal forces are discussed. Linearized strain/displacement modeling is compared to the nonlinear approach and significant advantages of the latter, when using the absolute nodal coordinate formulation, are outlined

Substructuring of multibody systems for numerical transfer path analysis in internal combustion engines

Science.gov (United States)

Acri, Antonio; Offner, Guenter; Nijman, Eugene; Rejlek, Jan

2016-10-01

Noise legislations and the increasing customer demands determine the Noise Vibration and Harshness (NVH) development of modern commercial vehicles. In order to meet the stringent legislative requirements for the vehicle noise emission, exact knowledge of all vehicle noise sources and their acoustic behavior is required. Transfer path analysis (TPA) is a fairly well established technique for estimating and ranking individual low-frequency noise or vibration contributions via the different transmission paths. Transmission paths from different sources to target points of interest and their contributions can be analyzed by applying TPA. This technique is applied on test measurements, which can only be available on prototypes, at the end of the designing process. In order to overcome the limits of TPA, a numerical transfer path analysis methodology based on the substructuring of a multibody system is proposed in this paper. Being based on numerical simulation, this methodology can be performed starting from the first steps of the designing process. The main target of the proposed methodology is to get information of noise sources contributions of a dynamic system considering the possibility to have multiple forces contemporary acting on the system. The contributions of these forces are investigated with particular focus on distribute or moving forces. In this paper, the mathematical basics of the proposed methodology and its advantages in comparison with TPA will be discussed. Then, a dynamic system is investigated with a combination of two methods. Being based on the dynamic substructuring (DS) of the investigated model, the methodology proposed requires the evaluation of the contact forces at interfaces, which are computed with a flexible multi-body dynamic (FMBD) simulation. Then, the structure-borne noise paths are computed with the wave based method (WBM). As an example application a 4-cylinder engine is investigated and the proposed methodology is applied on the

A concurrent multiscale micromorphic molecular dynamics

International Nuclear Information System (INIS)

Li, Shaofan; Tong, Qi

2015-01-01

In this work, we have derived a multiscale micromorphic molecular dynamics (MMMD) from first principle to extend the (Andersen)-Parrinello-Rahman molecular dynamics to mesoscale and continuum scale. The multiscale micromorphic molecular dynamics is a con-current three-scale dynamics that couples a fine scale molecular dynamics, a mesoscale micromorphic dynamics, and a macroscale nonlocal particle dynamics together. By choosing proper statistical closure conditions, we have shown that the original Andersen-Parrinello-Rahman molecular dynamics is the homogeneous and equilibrium case of the proposed multiscale micromorphic molecular dynamics. In specific, we have shown that the Andersen-Parrinello-Rahman molecular dynamics can be rigorously formulated and justified from first principle, and its general inhomogeneous case, i.e., the three scale con-current multiscale micromorphic molecular dynamics can take into account of macroscale continuum mechanics boundary condition without the limitation of atomistic boundary condition or periodic boundary conditions. The discovered multiscale scale structure and the corresponding multiscale dynamics reveal a seamless transition from atomistic scale to continuum scale and the intrinsic coupling mechanism among them based on first principle formulation

Concentration dependent carriers dynamics in CsPbBr3 perovskite nanocrystals film with transient grating

Science.gov (United States)

Wang, Yinghui; Wang, Yanting; Dev Verma, Sachin; Tan, Mingrui; Liu, Qinghui; Yuan, Qilin; Sui, Ning; Kang, Zhihui; Zhou, Qiang; Zhang, Han-Zhuang

2017-05-01

The concentration dependence of the carrier dynamics is a key parameter to describe the photo-physical properties of semiconductor films. Here, we investigate the carrier dynamics in the CsPbBr3 perovskite nanocrystal film by employing the transient grating (TG) technique with continuous bias light. The concentration of initial carriers is determined by the average number of photons per nanocrystals induced by pump light (⟨N⟩). The multi-body interaction would appear and accelerate the TG dynamics with ⟨N⟩. When ⟨N⟩ is more than 3.0, the TG dynamics slightly changes, which implies that the Auger recombination would be the highest order multi-body interaction in carrier recombination dynamics. The concentration of non-equilibrium carriers in the film is controlled by the average number of photons per nanocrystals excited by continuous bias light (⟨nne⟩). Increasing ⟨nne⟩ would improve the trapping-detrapping process by filling the trapping state, which would accelerate the carrier diffusion and add the complexity of the mono-molecular recombination mechanism. The results should be useful to further understand the mechanism of carrier dynamics in the CsPbBr3 perovskite nanocrystal film and of great importance for the operation of the corresponding optoelectronic devices.

Nonlinear model order reduction for flexible multibody dynamics: a modal derivatives approach

Energy Technology Data Exchange (ETDEWEB)

Wu, Long, E-mail: L.Wu-1@tudelft.nl [Delft University of Technology, Faculty of Mechanical, Maritime and Materials Engineering (Netherlands); Tiso, Paolo, E-mail: ptiso@ethz.ch [ETH Zürich, Institute for Mechanical Systems (Switzerland)

2016-04-15

An effective reduction technique is presented for flexible multibody systems, for which the elastic deflection could not be considered small. We consider here the planar beam systems undergoing large elastic rotations, in the floating frame description. The proposed method enriches the classical linear reduction basis with modal derivatives stemming from the derivative of the eigenvalue problem. Furthermore, the Craig–Bampton method is applied to couple the different reduced components. Based on the linear projection, the configuration-dependent internal force can be expressed as cubic polynomials in the reduced coordinates. Coefficients of these polynomials can be precomputed for efficient runtime evaluation. The numerical results show that the modal derivatives are essential for the correct approximation of the nonlinear elastic deflection with respect to the body reference. The proposed reduction method constitutes a natural and effective extension of the classical linear modal reduction in the floating frame.

Topology optimization of a flexible multibody system with variable-length bodies described by ALE–ANCF

DEFF Research Database (Denmark)

Sun, Jialiang; Tian, Qiang; Hu, Haiyan

2018-01-01

Recent years have witnessed the application of topology optimization to flexible multibody systems (FMBS) so as to enhance their dynamic performances. In this study, an explicit topology optimization approach is proposed for an FMBS with variable-length bodies via the moving morphable components...... (MMC). Using the arbitrary Lagrangian–Eulerian (ALE) formulation, the thin plate elements of the absolute nodal coordinate formulation (ANCF) are used to describe the platelike bodies with variable length. For the thin plate element of ALE–ANCF, the elastic force and additional inertial force, as well...

Integrating Multibody Simulation and CFD: toward Complex Multidisciplinary Design Optimization

Science.gov (United States)

Pieri, Stefano; Poloni, Carlo; Mühlmeier, Martin

This paper describes the use of integrated multidisciplinary analysis and optimization of a race car model on a predefined circuit. The objective is the definition of the most efficient geometric configuration that can guarantee the lowest lap time. In order to carry out this study it has been necessary to interface the design optimization software modeFRONTIER with the following softwares: CATIA v5, a three dimensional CAD software, used for the definition of the parametric geometry; A.D.A.M.S./Motorsport, a multi-body dynamic simulation software; IcemCFD, a mesh generator, for the automatic generation of the CFD grid; CFX, a Navier-Stokes code, for the fluid-dynamic forces prediction. The process integration gives the possibility to compute, for each geometrical configuration, a set of aerodynamic coefficients that are then used in the multiboby simulation for the computation of the lap time. Finally an automatic optimization procedure is started and the lap-time minimized. The whole process is executed on a Linux cluster running CFD simulations in parallel.

Planar reorientation maneuvers of space multibody systems using internal controls

Science.gov (United States)

Reyhanoglu, Mahmut; Mcclamroch, N. H.

1992-01-01

In this paper a reorientation maneuvering strategy for an interconnection of planar rigid bodies in space is developed. It is assumed that there are no exogeneous torques, and torques generated by joint motors are used as means of control so that the total angular momentum of the multibody system is a constant, assumed to be zero in this paper. The maneuver strategy uses the nonintegrability of the expression for the angular momentum. We demonstrate that large-angle maneuvers can be designed to achieve an arbitrary reorientation of the multibody system with respect to an inertial frame. The theoretical background for carrying out the required maneuvers is briefly summarized. Specifications and computer simulations of a specific reorientation maneuver, and the corresponding control strategies, are described.

Conformation analysis of trehalose. Molecular dynamics simulation and molecular mechanics

International Nuclear Information System (INIS)

Donnamaira, M.C.; Howard, E.I.; Grigera, J.R.

1992-09-01

Conformational analysis of the disaccharide trehalose is done by molecular dynamics and molecular mechanics. In spite of the different force fields used in each case, comparison between the molecular dynamics trajectories of the torsional angles of glycosidic linkage and energy conformational map shows a good agreement between both methods. By molecular dynamics it is observed a moderate mobility of the glycosidic linkage. The demands of computer time is comparable in both cases. (author). 6 refs, 4 figs

Null Space Integration Method for Constrained Multibody Systems with No Constraint Violation

International Nuclear Information System (INIS)

Terze, Zdravko; Lefeber, Dirk; Muftic, Osman

2001-01-01

A method for integrating equations of motion of constrained multibody systems with no constraint violation is presented. A mathematical model, shaped as a differential-algebraic system of index 1, is transformed into a system of ordinary differential equations using the null-space projection method. Equations of motion are set in a non-minimal form. During integration, violations of constraints are corrected by solving constraint equations at the position and velocity level, utilizing the metric of the system's configuration space, and projective criterion to the coordinate partitioning method. The method is applied to dynamic simulation of 3D constrained biomechanical system. The simulation results are evaluated by comparing them to the values of characteristic parameters obtained by kinematics analysis of analyzed motion based unmeasured kinematics data

Creation of 3D Multi-Body Orthodontic Models by Using Independent Imaging Sensors

Directory of Open Access Journals (Sweden)

Armando Viviano Razionale

2013-02-01

Full Text Available In the field of dental health care, plaster models combined with 2D radiographs are widely used in clinical practice for orthodontic diagnoses. However, complex malocclusions can be better analyzed by exploiting 3D digital dental models, which allow virtual simulations and treatment planning processes. In this paper, dental data captured by independent imaging sensors are fused to create multi-body orthodontic models composed of teeth, oral soft tissues and alveolar bone structures. The methodology is based on integrating Cone-Beam Computed Tomography (CBCT and surface structured light scanning. The optical scanner is used to reconstruct tooth crowns and soft tissues (visible surfaces through the digitalization of both patients’ mouth impressions and plaster casts. These data are also used to guide the segmentation of internal dental tissues by processing CBCT data sets. The 3D individual dental tissues obtained by the optical scanner and the CBCT sensor are fused within multi-body orthodontic models without human supervisions to identify target anatomical structures. The final multi-body models represent valuable virtual platforms to clinical diagnostic and treatment planning.

Attitude and Configuration Control of Flexible Multi-Body Spacecraft

Science.gov (United States)

Cho, Sung-Ki; Cochran, John E., Jr.

2002-06-01

Multi-body spacecraft attitude and configuration control formulations based on the use of collaborative control theory are considered. The control formulations are based on two-player, nonzero-sum, differential game theory applied using a Nash strategy. It is desired that the control laws allow different components of the multi-body system to perform different tasks. For example, it may be desired that one body points toward a fixed star while another body in the system slews to track another satellite. Although similar to the linear quadratic regulator formulation, the collaborative control formulation contains a number of additional design parameters because the problem is formulated as two control problems coupled together. The use of the freedom of the partitioning of the total problem into two coupled control problems and the selection of the elements of the cross-coupling matrices are specific problems addressed in this paper. Examples are used to show that significant improvement in performance, as measured by realistic criteria, of collaborative control over conventional linear quadratic regulator control can be achieved by using proposed design guidelines.

Attitude and Configuration Control of Flexible Multi-Body Spacecraft

Directory of Open Access Journals (Sweden)

Sungki Cho

2002-06-01

Full Text Available Multi-body spacecraft attitude and configuration control formulations based on the use of collaborative control theory are considered. The control formulations are based on two-player, nonzero-sum, differential game theory applied using a Nash strategy. It is desired that the control laws allow different components of the multi-body system to perform different tasks. For example, it may be desired that one body points toward a fixed star while another body in the system slews to track another satellite. Although similar to the linear quadratic regulator formulation, the collaborative control formulation contains a number of additional design parameters because the problem is formulated as two control problems coupled together. The use of the freedom of the partitioning of the total problem into two coupled control problems and the selection of the elements of the cross-coupling matrices are specific problems addressed in this paper. Examples are used to show that significant improvement in performance, as measured by realistic criteria, of collaborative control over conventional linear quadratic regulator control can be achieved by using proposed design guidelines.

Multibody neutrino exchange in a neutron star neutrino sea and border effects

CERN Document Server

Abada, A; Rodríguez-Quintero, J; Abada, As

1998-01-01

The interaction due to the exchange of massless neutrinos between neutrons is a long-range force. Border effects on this multibody exchange inside a dense core are studied and computed analytically in 1 + 1 dimensions. We demonstrate in this work that a proper treatment of the star's border effect automatically incorporates the condensate contribution as a consequence of the appropriate boundary conditions for the neutrino Feynman propagator inside the star. The total multibody exchange contribution is infrared-safe and vanishes exactly in 1 + 1 dimensions. The general conclusion of this work is that the border effect does not modify the result that neutrino exchange is infrared-safe. This toy model prepares the ground and gives the tools for the study of the realistic 3 + 1 star.

A Large-Scale Multibody Manipulator Soft Sensor Model and Experiment Validation

Directory of Open Access Journals (Sweden)

Wu Ren

2014-01-01

Full Text Available Stress signal is difficult to obtain in the health monitoring of multibody manipulator. In order to solve this problem, a soft sensor method is presented. In the method, stress signal is considered as dominant variable and angle signal is regarded as auxiliary variable. By establishing the mathematical relationship between them, a soft sensor model is proposed. In the model, the stress information can be deduced by angle information which can be easily measured for such structures by experiments. Finally, test of ground and wall working conditions is done on a multibody manipulator test rig. The results show that the stress calculated by the proposed method is closed to the test one. Thus, the stress signal is easier to get than the traditional method. All of these prove that the model is correct and the method is feasible.

Color molecular dynamics for dense matter

International Nuclear Information System (INIS)

Maruyama, Toshiki; Hatsuda, Tetsuo

2000-01-01

We propose a microscopic approach for quark many-body system based on molecular dynamics. Using color confinement and one-gluon exchange potentials together with meson exchange potentials between quarks, we construct nucleons and nuclear/quark matter. Dynamical transition between confinement and deconfinement phases are studied at high baryon density with this molecular dynamics simulation. (author)

Lattice dynamics and molecular dynamics simulation of complex materials

International Nuclear Information System (INIS)

Chaplot, S.L.

1997-01-01

In this article we briefly review the lattice dynamics and molecular dynamics simulation techniques, as used for complex ionic and molecular solids, and demonstrate a number of applications through examples of our work. These computational studies, along with experiments, have provided microscopic insight into the structure and dynamics, phase transitions and thermodynamical properties of a variety of materials including fullerene, high temperature superconducting oxides and geological minerals as a function of pressure and temperature. The computational techniques also allow the study of the structures and dynamics associated with disorder, defects, surfaces, interfaces etc. (author)

Modelamento Multicorpo do Sistema Musculoesquelético/Multibody modeling of the Musculoskeletal System

Directory of Open Access Journals (Sweden)

José Elias Tomazini

2012-12-01

Full Text Available Vários sistemas podem ser tratados com formalismos multicorpos: mecanismos de máquinas em geral, robôs industriais e manipuladores, estruturas espaciais, motores e, ainda, sistemas biomecânicos. A locomoção ou marcha humana e animal podem ser estudadas através de formalismos multicorpos.Nos últimos anos, diversos trabalhos relacionados à biomecânica, e utilizando formalismos multicorpos, têm sido apresentados. Muitos estudos in vitro e in vivo têm sido realizados, objetivando descrever o potencial de sobrecarga nas articulações do corpo humano e de modelos animais. O objetivo desta revisão foi apresentar estudos envolvendo o modelamento matemático aplicado à bioengenharia, biomecânica e engenharia biomédica. Conclui-se que o modelamento matemático é uma ferramenta muito útil, barata e não invasiva que vem contribuir nos estudos envolvendo o sistema multicorpo mecânico e complexo, que é o corpo humano. Several systems can be treated with multibody formalisms: mechanisms of general machinery, industrial robots and manipulators, space structures, engines, and also biomechanical systems. The locomotion or human gait can be studied using multibody formalisms. Several studies related to biomechanics, and using multibody formalisms, have been presented in recent years. Many studies in vitro and in vivo have been carried out, aiming to describe the potential overload in the joints of the human body and animal models. The aim of this review was to present studies involving mathematical modeling applied to bioengineering, biomechanics and biomedical engineering. We have concluded that mathematical modeling is a useful, inexpensive and noninvasive tool which comes to contribute in studies involving the mechanical and complex multibody system which is the human body.

Molecular dynamics for irradiation driven chemistry

DEFF Research Database (Denmark)

Sushko, Gennady B.; Solov'yov, Ilia A.; Solov'yov, Andrey V.

2016-01-01

A new molecular dynamics (MD) approach for computer simulations of irradiation driven chemical transformations of complex molecular systems is suggested. The approach is based on the fact that irradiation induced quantum transformations can often be treated as random, fast and local processes...... that describe the classical MD of complex molecular systems under irradiation. The proposed irradiation driven molecular dynamics (IDMD) methodology is designed for the molecular level description of the irradiation driven chemistry. The IDMD approach is implemented into the MBN Explorer software package...... involving small molecules or molecular fragments. We advocate that the quantum transformations, such as molecular bond breaks, creation and annihilation of dangling bonds, electronic charge redistributions, changes in molecular topologies, etc., could be incorporated locally into the molecular force fields...

Global sensitivity analysis of the joint kinematics during gait to the parameters of a lower limb multi-body model.

Science.gov (United States)

El Habachi, Aimad; Moissenet, Florent; Duprey, Sonia; Cheze, Laurence; Dumas, Raphaël

2015-07-01

Sensitivity analysis is a typical part of biomechanical models evaluation. For lower limb multi-body models, sensitivity analyses have been mainly performed on musculoskeletal parameters, more rarely on the parameters of the joint models. This study deals with a global sensitivity analysis achieved on a lower limb multi-body model that introduces anatomical constraints at the ankle, tibiofemoral, and patellofemoral joints. The aim of the study was to take into account the uncertainty of parameters (e.g. 2.5 cm on the positions of the skin markers embedded in the segments, 5° on the orientation of hinge axis, 2.5 mm on the origin and insertion of ligaments) using statistical distributions and propagate it through a multi-body optimisation method used for the computation of joint kinematics from skin markers during gait. This will allow us to identify the most influential parameters on the minimum of the objective function of the multi-body optimisation (i.e. the sum of the squared distances between measured and model-determined skin marker positions) and on the joint angles and displacements. To quantify this influence, a Fourier-based algorithm of global sensitivity analysis coupled with a Latin hypercube sampling is used. This sensitivity analysis shows that some parameters of the motor constraints, that is to say the distances between measured and model-determined skin marker positions, and the kinematic constraints are highly influencing the joint kinematics obtained from the lower limb multi-body model, for example, positions of the skin markers embedded in the shank and pelvis, parameters of the patellofemoral hinge axis, and parameters of the ankle and tibiofemoral ligaments. The resulting standard deviations on the joint angles and displacements reach 36° and 12 mm. Therefore, personalisation, customisation or identification of these most sensitive parameters of the lower limb multi-body models may be considered as essential.

Feasibility of Applying Controllable Lubrication to Dynamically Loaded Journal Bearings

DEFF Research Database (Denmark)

Estupinan, Edgar Alberto; Santos, Ilmar

2009-01-01

A multibody dynamic model of the main mechanical components of a hermetic reciprocating compressor is presented in this work. Considering that some of the mechanical elements are interconnected via thin fluid films, the multibody dynamic model is coupled to the equations from the dynamics...... of the fluid films, based on fluid film theory. For a dynamically loaded journal bearing, the fluid film pressure distribution can be computed by numerically solving the Reynolds equation, by means of finite-difference method. Particularly, in this study the main focus is on the lubrication behavior...... and reaction forces in a reciprocating compressor have a cyclic behavior, periodic oil pressure injection rules based on the instantaneous crank angle and load bearing condition can be established. In this paper, several bearing configurations working under different oil pressure injection rules conditions...

The systematics of the deexcitation of hot nuclei and the onset of multibody decay

International Nuclear Information System (INIS)

Bowman, D.R.; Peaslee, G.F.; Colonna, N.

1989-03-01

Results from the asymmetric reactions 80 and 100 MeV/uLa + C are presented and compared to earlier work with the same system at 18 and 50 MeV/u. Fragment-fragment correlations, cross sections, and distributions in velocity space indicate the continued dominance of a quasi-binary decay mechanism with increased emission of light charged particles. The distributions in velocity also indicate a progression toward a ''fireball'' type of reaction mechanism. However, the angular distributions of the emitted fragments are incompatible with statistical production mechanisms that have successfully explained the lower energy results, and indicate the dynamical nature of the emission process. Dalitz plots of triple complex fragment coincidences are presented in order to investigate the nature of the multibody decays. 18 refs., 9 figs

Validation of Multibody Program to Optimize Simulated Trajectories II Parachute Simulation with Interacting Forces

Science.gov (United States)

Raiszadeh, Behzad; Queen, Eric M.; Hotchko, Nathaniel J.

2009-01-01

A capability to simulate trajectories of multiple interacting rigid bodies has been developed, tested and validated. This capability uses the Program to Optimize Simulated Trajectories II (POST 2). The standard version of POST 2 allows trajectory simulation of multiple bodies without force interaction. In the current implementation, the force interaction between the parachute and the suspended bodies has been modeled using flexible lines, allowing accurate trajectory simulation of the individual bodies in flight. The POST 2 multibody capability is intended to be general purpose and applicable to any parachute entry trajectory simulation. This research paper explains the motivation for multibody parachute simulation, discusses implementation methods, and presents validation of this capability.

An Evaluation of Explicit Receptor Flexibility in Molecular Docking Using Molecular Dynamics and Torsion Angle Molecular Dynamics.

Science.gov (United States)

Armen, Roger S; Chen, Jianhan; Brooks, Charles L

2009-10-13

Incorporating receptor flexibility into molecular docking should improve results for flexible proteins. However, the incorporation of explicit all-atom flexibility with molecular dynamics for the entire protein chain may also introduce significant error and "noise" that could decrease docking accuracy and deteriorate the ability of a scoring function to rank native-like poses. We address this apparent paradox by comparing the success of several flexible receptor models in cross-docking and multiple receptor ensemble docking for p38α mitogen-activated protein (MAP) kinase. Explicit all-atom receptor flexibility has been incorporated into a CHARMM-based molecular docking method (CDOCKER) using both molecular dynamics (MD) and torsion angle molecular dynamics (TAMD) for the refinement of predicted protein-ligand binding geometries. These flexible receptor models have been evaluated, and the accuracy and efficiency of TAMD sampling is directly compared to MD sampling. Several flexible receptor models are compared, encompassing flexible side chains, flexible loops, multiple flexible backbone segments, and treatment of the entire chain as flexible. We find that although including side chain and some backbone flexibility is required for improved docking accuracy as expected, docking accuracy also diminishes as additional and unnecessary receptor flexibility is included into the conformational search space. Ensemble docking results demonstrate that including protein flexibility leads to to improved agreement with binding data for 227 active compounds. This comparison also demonstrates that a flexible receptor model enriches high affinity compound identification without significantly increasing the number of false positives from low affinity compounds.

Approximation of quantum observables by molecular dynamics simulations

KAUST Repository

Sandberg, Mattias

2016-01-01

In this talk I will discuss how to estimate the uncertainty in molecular dynamics simulations. Molecular dynamics is a computational method to study molecular systems in materials science, chemistry, and molecular biology. The wide popularity of molecular dynamics simulations relies on the fact that in many cases it agrees very well with experiments. If we however want the simulation to predict something that has no comparing experiment, we need a mathematical estimate of the accuracy of the computation. In the case of molecular systems with few particles, such studies are made by directly solving the Schrodinger equation. In this talk I will discuss theoretical results on the accuracy between quantum mechanics and molecular dynamics, to be used for systems that are too large to be handled computationally by the Schrodinger equation.

Approximation of quantum observables by molecular dynamics simulations

KAUST Repository

Sandberg, Mattias

2016-01-06

In this talk I will discuss how to estimate the uncertainty in molecular dynamics simulations. Molecular dynamics is a computational method to study molecular systems in materials science, chemistry, and molecular biology. The wide popularity of molecular dynamics simulations relies on the fact that in many cases it agrees very well with experiments. If we however want the simulation to predict something that has no comparing experiment, we need a mathematical estimate of the accuracy of the computation. In the case of molecular systems with few particles, such studies are made by directly solving the Schrodinger equation. In this talk I will discuss theoretical results on the accuracy between quantum mechanics and molecular dynamics, to be used for systems that are too large to be handled computationally by the Schrodinger equation.

Polymer friction Molecular Dynamics

DEFF Research Database (Denmark)

Sivebæk, Ion Marius; Samoilov, Vladimir N.; Persson, Bo N. J.

We present molecular dynamics friction calculations for confined hydrocarbon solids with molecular lengths from 20 to 1400 carbon atoms. Two cases are considered: a) polymer sliding against a hard substrate, and b) polymer sliding on polymer. In the first setup the shear stresses are relatively...... independent of molecular length. For polymer sliding on polymer the friction is significantly larger, and dependent on the molecular chain length. In both cases, the shear stresses are proportional to the squeezing pressure and finite at zero load, indicating an adhesional contribution to the friction force....

Next generation extended Lagrangian first principles molecular dynamics.

Science.gov (United States)

Niklasson, Anders M N

2017-08-07

Extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] is formulated for general Hohenberg-Kohn density-functional theory and compared with the extended Lagrangian framework of first principles molecular dynamics by Car and Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]. It is shown how extended Lagrangian Born-Oppenheimer molecular dynamics overcomes several shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while improving or maintaining important features of Car-Parrinello simulations. The accuracy of the electronic degrees of freedom in extended Lagrangian Born-Oppenheimer molecular dynamics, with respect to the exact Born-Oppenheimer solution, is of second-order in the size of the integration time step and of fourth order in the potential energy surface. Improved stability over recent formulations of extended Lagrangian Born-Oppenheimer molecular dynamics is achieved by generalizing the theory to finite temperature ensembles, using fractional occupation numbers in the calculation of the inner-product kernel of the extended harmonic oscillator that appears as a preconditioner in the electronic equations of motion. Material systems that normally exhibit slow self-consistent field convergence can be simulated using integration time steps of the same order as in direct Born-Oppenheimer molecular dynamics, but without the requirement of an iterative, non-linear electronic ground-state optimization prior to the force evaluations and without a systematic drift in the total energy. In combination with proposed low-rank and on the fly updates of the kernel, this formulation provides an efficient and general framework for quantum-based Born-Oppenheimer molecular dynamics simulations.

Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics

Directory of Open Access Journals (Sweden)

Lin Lin

2013-12-01

Full Text Available We analyze the time reversible Born-Oppenheimer molecular dynamics (TRBOMD scheme, which preserves the time reversibility of the Born-Oppenheimer molecular dynamics even with non-convergent self-consistent field iteration. In the linear response regime, we derive the stability condition, as well as the accuracy of TRBOMD for computing physical properties, such as the phonon frequency obtained from the molecular dynamics simulation. We connect and compare TRBOMD with Car-Parrinello molecular dynamics in terms of accuracy and stability. We further discuss the accuracy of TRBOMD beyond the linear response regime for non-equilibrium dynamics of nuclei. Our results are demonstrated through numerical experiments using a simplified one-dimensional model for Kohn-Sham density functional theory.

A Molecular Dynamics Study of Lunasin | Singh | South African ...

African Journals Online (AJOL)

A Molecular Dynamics Study of Lunasin. ... profile of lunasin,using classical molecular dynamics (MD) simulations at the time scale of 300 ns. ... Keywords: Lunasin, molecular dynamics, amber, CLASICO, α-helix, β-turn, PTRAJ, RGD, RMSD ...

Search for Exclusive Multibody Non-DD Decays at the ψ(3770) Resonance

International Nuclear Information System (INIS)

Huang, G.S.; Miller, D.H.; Pavlunin, V.; Sanghi, B.; Shipsey, I.P.J.; Adams, G.S.; Cravey, M.; Cummings, J.P.; Danko, I.; Napolitano, J.; He, Q.; Muramatsu, H.; Park, C.S.; Thorndike, E.H.; Coan, T.E.; Gao, Y.S.; Liu, F.; Artuso, M.; Boulahouache, C.; Blusk, S.

2006-01-01

Using data collected at the ψ(3770) resonance with the CLEO-c detector at the Cornell e + e - storage ring, we present searches for 25 charmless decay modes of the ψ(3770), mostly multibody final states. No evidence for charmless decays is found

Constraint Embedding for Vehicle Suspension Dynamics

OpenAIRE

Jain Abhinandan; Kuo Calvin; Jayakumar Paramsothy; Cameron Jonathan

2016-01-01

The goal of this research is to achieve close to real-time dynamics performance for allowing auto-pilot in-the-loop testing of unmanned ground vehicles (UGV) for urban as well as off-road scenarios. The overall vehicle dynamics performance is governed by the multibody dynamics model for the vehicle, the wheel/terrain interaction dynamics and the onboard control system. The topic of this paper is the development of computationally efficient and accurate dynamics model for ground vehicles with ...

Equation of state of dense plasmas: Orbital-free molecular dynamics as the limit of quantum molecular dynamics for high-Z elements

Energy Technology Data Exchange (ETDEWEB)

Danel, J.-F.; Blottiau, P.; Kazandjian, L.; Piron, R.; Torrent, M. [CEA, DAM, DIF, 91297 Arpajon (France)

2014-10-15

The applicability of quantum molecular dynamics to the calculation of the equation of state of a dense plasma is limited at high temperature by computational cost. Orbital-free molecular dynamics, based on a semiclassical approximation and possibly on a gradient correction, is a simulation method available at high temperature. For a high-Z element such as lutetium, we examine how orbital-free molecular dynamics applied to the equation of state of a dense plasma can be regarded as the limit of quantum molecular dynamics at high temperature. For the normal mass density and twice the normal mass density, we show that the pressures calculated with the quantum approach converge monotonically towards those calculated with the orbital-free approach; we observe a faster convergence when the orbital-free approach includes the gradient correction. We propose a method to obtain an equation of state reproducing quantum molecular dynamics results up to high temperatures where this approach cannot be directly implemented. With the results already obtained for low-Z plasmas, the present study opens the way for reproducing the quantum molecular dynamics pressure for all elements up to high temperatures.

Next Generation Extended Lagrangian Quantum-based Molecular Dynamics

Science.gov (United States)

Negre, Christian

2017-06-01

A new framework for extended Lagrangian first-principles molecular dynamics simulations is presented, which overcomes shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while maintaining important advantages of the unified extended Lagrangian formulation of density functional theory pioneered by Car and Parrinello three decades ago. The new framework allows, for the first time, energy conserving, linear-scaling Born-Oppenheimer molecular dynamics simulations, which is necessary to study larger and more realistic systems over longer simulation times than previously possible. Expensive, self-consinstent-field optimizations are avoided and normal integration time steps of regular, direct Born-Oppenheimer molecular dynamics can be used. Linear scaling electronic structure theory is presented using a graph-based approach that is ideal for parallel calculations on hybrid computer platforms. For the first time, quantum based Born-Oppenheimer molecular dynamics simulation is becoming a practically feasible approach in simulations of +100,000 atoms-representing a competitive alternative to classical polarizable force field methods. In collaboration with: Anders Niklasson, Los Alamos National Laboratory.

Thermally driven molecular linear motors - A molecular dynamics study

DEFF Research Database (Denmark)

Zambrano, Harvey A; Walther, Jens Honore; Jaffe, Richard Lawrence

2009-01-01

We conduct molecular dynamics simulations of a molecular linear motor consisting of coaxial carbon nanotubes with a long outer carbon nanotube confining and guiding the motion of an inner short, capsule-like nanotube. The simulations indicate that the motion of the capsule can be controlled by th...

Nonlinear Dynamics of the Woodpecker Toy

NARCIS (Netherlands)

Leine, R.I.; Glocker, C.; Campen, van D.H.

2001-01-01

This paper studies bifurcations in systems with impact andfriction, modeled with a rigid multibody approach. Knowledgefrom the field of Nonlinear Dynamics is therefore combined withtheory from the field of Nonsmooth Mechanics. The nonlineardynamics is studied of a commercial wooden toy. The toyshows

Efficient approach for simulating response of multi-body structure in reactor core subjected to seismic loading

International Nuclear Information System (INIS)

Zhang Hongkun; Cen Song; Wang Haitao; Cheng Huanyu

2012-01-01

An efficient 3D approach is proposed for simulating the complicated responses of the multi-body structure in reactor core under seismic loading. By utilizing the rigid-body and connector functions of the software Abaqus, the multi-body structure of the reactor core is simplified as a mass-point system interlinked by spring-dashpot connectors. And reasonable schemes are used for determining various connector coefficients. Furthermore, a scripting program is also complied for the 3D parametric modeling. Numerical examples show that, the proposed method can not only produce the results which satisfy the engineering requirements, but also improve the computational efficiency more than 100 times. (authors)

Dynamics of Multibody Systems Near Lagrangian Points

Science.gov (United States)

Wong, Brian

This thesis examines the dynamics of a physically connected multi-spacecraft system in the vicinity of the Lagrangian points of a Circular Restricted Three-Body System. The spacecraft system is arranged in a wheel-spoke configuration with smaller and less massive satellites connected to a central hub using truss/beams or tether connectors. The kinematics of the system is first defined, and the kinetic, gravitational potential energy and elastic potential energy of the system are derived. The Assumed Modes Method is used to discretize the continuous variables of the system, and a general set of ordinary differential equations describing the dynamics of the connectors and the central hub are obtained using the Lagrangian method. The flexible body dynamics of the tethered and truss connected systems are examined using numerical simulations. The results show that these systems experienced only small elastic deflections when they are naturally librating or rotating at moderate angular velocities, and these deflections have relatively small effect on the attitude dynamics of the systems. Based on these results, it is determined that the connectors can be modeled as rigid when only the attitude dynamics of the system is of interest. The equations of motion of rigid satellites stationed at the Lagrangian points are linearized, and the stability conditions of the satellite are obtained from the linear equations. The required conditions are shown to be similar to those of geocentric satellites. Study of the linear equations also revealed the resonant conditions of rigid Lagrangian point satellites, when a librational natural frequency of the satellite matches the frequency of its station-keeping orbit leading to large attitude motions. For tethered satellites, the linear analysis shows that the tethers are in stable equilibrium when they lie along a line joining the two primary celestial bodies of the Three-Body System. Numerical simulations are used to study the long term

Introduction to Molecular Dynamics and Accelerated Molecular Dynamics

International Nuclear Information System (INIS)

Perez, Danny

2012-01-01

We first introduce classical molecular dynamics (MD) simulations. We discuss their main constituents - the interatomic potentials, the boundary conditions, and the integrators - and the discuss the various ensembles that can be sampled. We discuss the strengths and weaknesses of MD, specifically in terms of time and length-scales. We then move on to discuss accelerated MD (AMD) methods, techniques that were designed to circumvent the timescale limitations of MD for rare event systems. The different methods are introduced and examples of use given.

Effect of annealing on structural changes and oxygen diffusion in amorphous HfO2 using classical molecular dynamics

Science.gov (United States)

Shen, Wenqing; Kumari, Niru; Gibson, Gary; Jeon, Yoocharn; Henze, Dick; Silverthorn, Sarah; Bash, Cullen; Kumar, Satish

2018-02-01

Non-volatile memory is a promising alternative to present memory technologies. Oxygen vacancy diffusion has been widely accepted as one of the reasons for the resistive switching mechanism of transition-metal-oxide based resistive random access memory. In this study, molecular dynamics simulation is applied to investigate the diffusion coefficient and activation energy of oxygen in amorphous hafnia. Two sets of empirical potential, Charge-Optimized Many-Body (COMB) and Morse-BKS (MBKS), were considered to investigate the structural and diffusion properties at different temperatures. COMB predicts the activation energy of 0.53 eV for the temperature range of 1000-2000 K, while MBKS predicts 2.2 eV at high temperature (1600-2000 K) and 0.36 eV at low temperature (1000-1600 K). Structural changes and appearance of nano-crystalline phases with increasing temperature might affect the activation energy of oxygen diffusion predicted by MBKS, which is evident from the change in coordination number distribution and radial distribution function. None of the potentials make predictions that are fully consistent with density functional theory simulations of both the structure and diffusion properties of HfO2. This suggests the necessity of developing a better multi-body potential that considers charge exchange.

Current-driven dynamics in molecular-scale devices

International Nuclear Information System (INIS)

Seideman, Tamar

2003-01-01

We review recent theoretical work on current-triggered processes in molecular-scale devices - a field at the interface between solid state physics and chemical dynamics with potential applications in diverse areas, including artificial molecular machines, unimolecular transport, surface nanochemistry and nanolithography. The qualitative physics underlying current-triggered dynamics is first discussed and placed in context with several well-studied phenomena with which it shares aspects. A theory for modelling these dynamics is next formulated within a time-dependent scattering approach. Our end result provides useful insight into the system properties that determine the reaction outcome as well as a computationally convenient framework for numerical realization. The theory is applied to study single-molecule surface reactions induced by a scanning tunnelling microscope and current-triggered dynamics in single-molecule transistors. We close with a discussion of several potential applications of current-induced dynamics in molecular devices and several opportunities for future research. (topical review)

Searches for $CP$ violation in multi-body charm decays and studies of radiation damage in the LHCb VELO detector

CERN Document Server

Chen, Shanzhen; Gersabeck, Marco

This thesis presents two searches for direct charge-parity ($CP$) violation in multi-body decays in the charm-sector at LHCb, the development of techniques for performing model-independent searches for direct $CP$ violation in multi-body decays, and the development of studies of radiation damage effects in the LHCb vertex detector. LHCb is a dedicated experiment to study New Physics in the decays of heavy hadrons at the Large Hadron Collider (LHC) at CERN. The detector includes a high precision vertex detector surrounding the $pp$ interaction region made with silicon strip sensors. Studies of the effects of radiation damage in LHC run-2 for the operation of this detector are presented and the determination of the operational bias voltages of the silicon strip sensors is discussed. An unbinned model independent technique for $CP$ violation searches in multi-body decays called the energy test is used for the first time. The selection and treatment of the coordinates used to describe the phase-space of the de...

Molecular Dynamics Studies of Nanofluidic Devices

DEFF Research Database (Denmark)

Zambrano Rodriguez, Harvey Alexander

of such devices. Computational nanofluidics complements experimental studies by providing detailed spatial and temporal information of the nanosystem. In this thesis, we conduct molecular dynamics simulations to study basic nanoscale devices. We focus our studies on the understanding of transport mechanism...... to drive fluids and solids at the nanoscale. Specifically, we present the results of three different research projects. Throughout the first part of this thesis, we include a comprenhensive introduction to computational nanofluidics and to molecular simulations, and describe the molecular dynamics...... in opposite direction to the imposed thermal gradient also we measure higher velocities as higher thermal gradients are imposed. Secondly, we present an atomistic analysis of a molecular linear motor fabricated of coaxial carbon nanotubes and powered by thermal gradients. The MD simulation results indicate...

A 3D Finite Element Method for Flexible Multibody Systems

International Nuclear Information System (INIS)

Gerstmayr, Johannes; Schoeberl, Joachim

2006-01-01

An efficient finite element (FE) formulation for the simulation of multibody systems is derived from Hamilton's principle. According to the classical assumptions of multibody systems, a large rotation formulation has been chosen, where large rotations and large displacements, but only small deformations of the single bodies are taken into account. The strain tensor is linearized with respect to a co-rotated frame. The present approach uses absolute coordinates for the degrees of freedom and forms an alternative to the floating frame of reference formulation that is based on relative coordinates and describes deformation with respect to a co-rotated frame. Due to the modified strain tensor, the present formulation distinguishes significantly from standard nodal based nonlinear FE methods. Constraints are defined in integral form for every pair of surfaces of two bodies. This leads to a small number of constraint equations and avoids artificial stress singularities. The resulting mass and stiffness matrices are constant apart from a transformation based on a single rotation matrix for each body. The particular structure of this transformation allows to prevent from the usually expensive factorization of the system Jacobian within implicit time--integration methods. The present method has been implemented and tested with the FE-package NGSolve and specific 3D examples are verified with a standard beam formulation

Advanced Dynamics Analytical and Numerical Calculations with MATLAB

CERN Document Server

Marghitu, Dan B

2012-01-01

Advanced Dynamics: Analytical and Numerical Calculations with MATLAB provides a thorough, rigorous presentation of kinematics and dynamics while using MATLAB as an integrated tool to solve problems. Topics presented are explained thoroughly and directly, allowing fundamental principles to emerge through applications from areas such as multibody systems, robotics, spacecraft and design of complex mechanical devices. This book differs from others in that it uses symbolic MATLAB for both theory and applications. Special attention is given to solutions that are solved analytically and numerically using MATLAB. The illustrations and figures generated with MATLAB reinforce visual learning while an abundance of examples offer additional support. This book also: Provides solutions analytically and numerically using MATLAB Illustrations and graphs generated with MATLAB reinforce visual learning for students as they study Covers modern technical advancements in areas like multibody systems, robotics, spacecraft and des...

Theoretical Concepts in Molecular Photodissociation Dynamics

DEFF Research Database (Denmark)

Henriksen, Niels Engholm

1995-01-01

This chapter contains sections titled: Introduction Quantum Dynamics of Molecular Photofragmentation The Total Reaction Probability Final Product Distributions Time-Independent Approach, Stationary Scattering States Gaussian Wave Packet Dynamics Wigner Phase Space Representation The Diatomic...

State and force observers based on multibody models and the indirect Kalman filter

Science.gov (United States)

Sanjurjo, Emilio; Dopico, Daniel; Luaces, Alberto; Naya, Miguel Ángel

2018-06-01

The aim of this work is to present two new methods to provide state observers by combining multibody simulations with indirect extended Kalman filters. One of the methods presented provides also input force estimation. The observers have been applied to two mechanism with four different sensor configurations, and compared to other multibody-based observers found in the literature to evaluate their behavior, namely, the unscented Kalman filter (UKF), and the indirect extended Kalman filter with simplified Jacobians (errorEKF). The new methods have some more computational cost than the errorEKF, but still much less than the UKF. Regarding their accuracy, both are better than the errorEKF. The method with input force estimation outperforms also the UKF, while the method without force estimation achieves results almost identical to those of the UKF. All the methods have been implemented as a reusable MATLAB® toolkit which has been released as Open Source in https://github.com/MBDS/mbde-matlab.

First principles molecular dynamics without self-consistent field optimization

International Nuclear Information System (INIS)

Souvatzis, Petros; Niklasson, Anders M. N.

2014-01-01

We present a first principles molecular dynamics approach that is based on time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field optimization. The optimization-free dynamics keeps the computational cost to a minimum and typically provides molecular trajectories that closely follow the exact Born-Oppenheimer potential energy surface. Only one single diagonalization and Hamiltonian (or Fockian) construction are required in each integration time step. The proposed dynamics is derived for a general free-energy potential surface valid at finite electronic temperatures within hybrid density functional theory. Even in the event of irregular functional behavior that may cause a dynamical instability, the optimization-free limit represents a natural starting guess for force calculations that may require a more elaborate iterative electronic ground state optimization. Our optimization-free dynamics thus represents a flexible theoretical framework for a broad and general class of ab initio molecular dynamics simulations

Molecular dynamics and diffusion a compilation

CERN Document Server

Fisher, David

2013-01-01

The molecular dynamics technique was developed in the 1960s as the outgrowth of attempts to model complicated systems by using either a) direct physical simulation or (following the great success of Monte Carlo methods) by b) using computer techniques. Computer simulation soon won out over clumsy physical simulation, and the ever-increasing speed and sophistication of computers has naturally made molecular dynamics simulation into a more and more successful technique. One of its most popular applications is the study of diffusion, and some experts now even claim that molecular dynamics simulation is, in the case of situations involving well-characterised elements and structures, more accurate than experimental measurement. The present double volume includes a compilation (over 600 items) of predicted solid-state diffusion data, for all of the major materials groups, dating back nearly four decades. The double volume also includes some original papers: "Determination of the Activation Energy for Formation and ...

Extended Lagrangian Excited State Molecular Dynamics.

Science.gov (United States)

Bjorgaard, J A; Sheppard, D; Tretiak, S; Niklasson, A M N

2018-02-13

An extended Lagrangian framework for excited state molecular dynamics (XL-ESMD) using time-dependent self-consistent field theory is proposed. The formulation is a generalization of the extended Lagrangian formulations for ground state Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 2008 100, 123004]. The theory is implemented, demonstrated, and evaluated using a time-dependent semiempirical model, though it should be generally applicable to ab initio theory. The simulations show enhanced energy stability and a significantly reduced computational cost associated with the iterative solutions of both the ground state and the electronically excited states. Relaxed convergence criteria can therefore be used both for the self-consistent ground state optimization and for the iterative subspace diagonalization of the random phase approximation matrix used to calculate the excited state transitions. The XL-ESMD approach is expected to enable numerically efficient excited state molecular dynamics for such methods as time-dependent Hartree-Fock (TD-HF), Configuration Interactions Singles (CIS), and time-dependent density functional theory (TD-DFT).

Advances in molecular vibrations and collision dynamics molecular clusters

CERN Document Server

Bacic, Zatko

1998-01-01

This volume focuses on molecular clusters, bound by van der Waals interactions and hydrogen bonds. Twelve chapters review a wide range of recent theoretical and experimental advances in the areas of cluster vibrations, spectroscopy, and reaction dynamics. The authors are leading experts, who have made significant contributions to these topics.The first chapter describes exciting results and new insights in the solvent effects on the short-time photo fragmentation dynamics of small molecules, obtained by combining heteroclusters with femtosecond laser excitation. The second is on theoretical work on effects of single solvent (argon) atom on the photodissociation dynamics of the solute H2O molecule. The next two chapters cover experimental and theoretical aspects of the energetics and vibrations of small clusters. Chapter 5 describes diffusion quantum Monte Carlo calculations and non additive three-body potential terms in molecular clusters. The next six chapters deal with hydrogen-bonded clusters, refle...

Gear fatigue damage for a 500 kW wind turbine exposed to increasing turbulence using a flexible multibody model

DEFF Research Database (Denmark)

Jørgensen, Martin Felix; Pedersen, Niels Leergaard; Sørensen, Jens Nørkær

2014-01-01

This paper investigates gear tooth fatigue damage in a 500 kW wind turbine using FLEX5 and own multibody code. FLEX5 provides the physical wind eld, rotor and generator torque and the multibody code is used for obtaining gear tooth reaction forces in the planetary gearbox. Dierent turbulence levels...... and therefore increased fatigue damage levels. This article contributes to a better understanding of gear fatigue damage when turbulence is increased (e.g. in the center of large wind farms or at places where turbulence is pronounced)....

Hydrogen Bond Dynamics in Aqueous Solutions: Ab initio Molecular ...

Indian Academy of Sciences (India)

Rate equation for the decay of CHB(t) · Definition of Hydrogen Bonds · Results of Molecular Dynamics · Dynamics of anion-water and water-water hydrogen bonds · Structural relaxation of anion-water & water-water H-bonds · Ab initio Molecular Dynamics : · Slide 14 · Dynamics of hydrogen bonds : CPMD results · Slide 16.

Non-adiabatic molecular dynamic simulations of opening reaction of molecular junctions

Czech Academy of Sciences Publication Activity Database

Zobač, Vladimír; Lewis, J.P.; Jelínek, Pavel

2016-01-01

Roč. 27, č. 28 (2016), 1-8, č. článku 285202. ISSN 0957-4484 R&D Projects: GA ČR(CZ) GA14-02079S Institutional support: RVO:68378271 Keywords : non-adiabatic molecular dynamics * molecular junctions * molecular switches * DFT Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.440, year: 2016

Nonlinear dynamics and modelling of various wooden toys with impact and friction

NARCIS (Netherlands)

Leine, R.I.; Campen, van D.H.; Glocker, C.

2003-01-01

In this paper, we study bifurcations in systems with impact and friction, modeled with a rigid multibody approach. Knowledge from the field of nonlinear dynamics is therefore combined with theory from the field of non-smooth mechanics. We study the nonlinear dynamics of three commercial wooden toys.

Visualizing Energy on Target: Molecular Dynamics Simulations

Science.gov (United States)

2017-12-01

ARL-TR-8234 ● DEC 2017 US Army Research Laboratory Visualizing Energy on Target: Molecular Dynamics Simulations by DeCarlos E...return it to the originator. ARL-TR-8234● DEC 2017 US Army Research Laboratory Visualizing Energy on Target: Molecular Dynamics...REPORT TYPE Technical Report 3. DATES COVERED (From - To) 1 October 2015–30 September 2016 4. TITLE AND SUBTITLE Visualizing Energy on Target

Dynamic multibody modeling for tethered space elevators

Science.gov (United States)

Williams, Paul

2009-08-01

This paper presents a fundamental modeling strategy for dealing with powered and propelled bodies moving along space tethers. The tether is divided into a large number of discrete masses, which are connected by viscoelastic springs. The tether is subject to the full range of forces expected in Earth orbit in a relatively simple manner. Two different models of the elevator dynamics are presented. In order to capture the effect of the elevator moving along the tether, the elevator dynamics are included as a separate body in both models. One model treats the elevator's motion dynamically, where propulsive and friction forces are applied to the elevator body. The second model treats the elevator's motion kinematically, where the distance along the tether is determined by adjusting the lengths of tether on either side of the elevator. The tether model is used to determine optimal configurations for the space elevator. A modal analysis of two different configurations is presented which show that the fundamental mode of oscillation is a pendular one around the anchor point with a period on the order of 160 h for the in-plane motion, and 24 h for the out-of-plane motion. Numerical simulation results of the effects of the elevator moving along the cable are presented for different travel velocities and different elevator masses.

Nonadiabatic electron wavepacket dynamics behind molecular autoionization

Science.gov (United States)

Matsuoka, Takahide; Takatsuka, Kazuo

2018-01-01

A theoretical method for real-time dynamics of nonadiabatic reorganization of electronic configurations in molecules is developed, with dual aim that the intramolecular electron dynamics can be probed by means of direct and/or indirect photoionizations and that the physical origins behind photoionization signals attained in the time domain can be identified in terms of the language of time-dependent quantum chemistry. In doing so, we first formulate and implement a new computational scheme for nonadiabatic electron dynamics associated with molecular ionization, which well fits in the general theory of nonadiabatic electron dynamics. In this method, the total nonadiabatic electron wavepackets are propagated in time directly with complex natural orbitals without referring to Hartree-Fock molecular orbitals, and the amount of electron flux from a molecular region leading to ionization is evaluated in terms of the relevant complex natural orbitals. In the second half of this paper, we apply the method to electron dynamics in the elementary processes consisting of the Auger decay to demonstrate the methodological significance. An illustrative example is taken from an Auger decay starting from the 2a1 orbital hole-state of H2O+. The roles of nuclear momentum (kinetic) couplings in electronic-state mixing during the decay process are analyzed in terms of complex natural orbitals, which are schematically represented in the conventional language of molecular symmetry of the Hartree-Fock orbitals.

Ultrafast molecular dynamics illuminated with synchrotron radiation

International Nuclear Information System (INIS)

Bozek, John D.; Miron, Catalin

2015-01-01

Highlights: • Ultrafast molecular dynamics probed with synchrotron radiation. • Core-excitation as probe of ultrafast dynamics through core-hole lifetime. • Review of experimental and theoretical methods in ultrafast dynamics using core-level excitation. - Abstract: Synchrotron radiation is a powerful tool for studying molecular dynamics in small molecules in spite of the absence of natural matching between the X-ray pulse duration and the time scale of nuclear motion. Promoting core level electrons to unoccupied molecular orbitals simultaneously initiates two ultrafast processes, nuclear dynamics on the potential energy surfaces of the highly excited neutral intermediate state of the molecule on the one hand and an ultrafast electronic decay of the intermediate excited state to a cationic final state, characterized by a core hole lifetime. The similar time scales of these processes enable core excited pump-probe-type experiments to be performed with long duration X-ray pulses from a synchrotron source. Recent results obtained at the PLIEADES beamline concerning ultrafast dissociation of core excited states and molecular potential energy curve mapping facilitated by changes in the geometry of the short-lived intermediate core excited state are reviewed. High brightness X-ray beams combined with state-of-the art electron and ion-electron coincidence spectrometers and highly sophisticated theoretical methods are required to conduct these experiments and to achieve a full understanding of the experimental results.

Rheology via nonequilibrium molecular dynamics

International Nuclear Information System (INIS)

Hoover, W.G.

1982-10-01

The equilibrium molecular dynamics formulated by Newton, Lagrange, and Hamilton has been modified in order to simulate rheologial molecular flows with fast computers. This modified Nonequilibrium Molecular Dynamics (NEMD) has been applied to fluid and solid deformations, under both homogeneous and shock conditions, as well as to the transport of heat. The irreversible heating associated with dissipation could be controlled by carrying out isothermal NEMD calculations. The new isothermal NEMD equations of motion are consistent with Gauss' 1829 Least-Constraint principle as well as certain microscopic equilibrium and nonequilibrium statistical formulations due to Gibbs and Boltzmann. Application of isothermal NEMD revealed high-frequency and high-strain-rate behavior for simple fluids which resembled the behavior of polymer solutions and melts at lower frequencies and strain rates. For solids NEMD produces plastic flows consistent with experimental observations at much lower strain rates. The new nonequilibrium methods also suggest novel formulations of thermodynamics in nonequilibrium systems and shed light on the failure of the Principle of Material Frame Indifference

Geometric nonlinear effects on the planar dynamics of a pivoted flexible beam encountering a point-surface impact

International Nuclear Information System (INIS)

Li Qing; Wang Tianshu; Ma Xingrui

2009-01-01

Flexible-body modeling with geometric nonlinearities remains a hot topic of research by applications in multibody system dynamics undergoing large overall motions. However, the geometric nonlinear effects on the impact dynamics of flexible multibody systems have attracted significantly less attention. In this paper, a point-surface impact problem between a rigid ball and a pivoted flexible beam is investigated. The Hertzian contact law is used to describe the impact process, and the dynamic equations are formulated in the floating frame of reference using the assumed mode method. The two important geometric nonlinear effects of the flexible beam are taken into account, i.e., the longitudinal foreshortening effect due to the transverse deformation, and the stress stiffness effect due to the axial force. The simulation results show that good consistency can be obtained with the nonlinear finite element program ABAQUS/Explicit if proper geometric nonlinearities are included in the floating frame formulation. Specifically, only the foreshortening effect should be considered in a pure transverse impact for efficiency, while the stress stiffness effect should be further considered in an oblique case with much more computational effort. It also implies that the geometric nonlinear effects should be considered properly in the impact dynamic analysis of more general flexible multibody systems

First-principles molecular dynamics for metals

International Nuclear Information System (INIS)

Fernando, G.W.; Qian, G.; Weinert, M.; Davenport, J.W.

1989-01-01

A Car-Parrinello-type first-principles molecular-dynamics approach capable of treating the partial occupancy of electronic states that occurs at the Fermi level in a metal is presented. The algorithms used to study metals are both simple and computationally efficient. We also discuss the connection between ordinary electronic-structure calculations and molecular-dynamics simulations as well as the role of Brillouin-zone sampling. This extension should be useful not only for metallic solids but also for solids that become metals in their liquid and/or amorphous phases

Long-range force and moment calculations in multiresolution simulations of molecular systems

International Nuclear Information System (INIS)

Poursina, Mohammad; Anderson, Kurt S.

2012-01-01

Multiresolution simulations of molecular systems such as DNAs, RNAs, and proteins are implemented using models with different resolutions ranging from a fully atomistic model to coarse-grained molecules, or even to continuum level system descriptions. For such simulations, pairwise force calculation is a serious bottleneck which can impose a prohibitive amount of computational load on the simulation if not performed wisely. Herein, we approximate the resultant force due to long-range particle-body and body-body interactions applicable to multiresolution simulations. Since the resultant force does not necessarily act through the center of mass of the body, it creates a moment about the mass center. Although this potentially important torque is neglected in many coarse-grained models which only use particle dynamics to formulate the dynamics of the system, it should be calculated and used when coarse-grained simulations are performed in a multibody scheme. Herein, the approximation for this moment due to far-field particle-body and body-body interactions is also provided.

How Dynamic Visualization Technology Can Support Molecular Reasoning

Science.gov (United States)

Levy, Dalit

2013-01-01

This paper reports the results of a study aimed at exploring the advantages of dynamic visualization for the development of better understanding of molecular processes. We designed a technology-enhanced curriculum module in which high school chemistry students conduct virtual experiments with dynamic molecular visualizations of solid, liquid, and…

Physical adsorption and molecular dynamics

International Nuclear Information System (INIS)

Cohan, N.V.

1981-01-01

Some aspects of noble gases adsorption (except He) on graphite substracts are reviewed. Experimental results from this adsorption are analyzed and compared with molecular dynamics calculations. (L.C.) [pt

Applied dynamics with applications to multibody and mechatronic systems

CERN Document Server

Moon, Francis C

1998-01-01

Applied Dynamics provides a modern and thorough examination of dynamics with specific emphasis on physical examples and applications such as: robotic systems, magnetic bearings, aerospace dynamics, and microelectromagnetic machines. Also includes the development of the method of virtual velocities based on the principle of virtual power

Thomas-Fermi molecular dynamics

International Nuclear Information System (INIS)

Clerouin, J.; Pollock, E.L.; Zerah, G.

1992-01-01

A three-dimensional density-functional molecular-dynamics code is developed for the Thomas-Fermi density functional as a prototype for density functionals using only the density. Following Car and Parrinello [Phys. Rev. Lett. 55, 2471 (1985)], the electronic density is treated as a dynamical variable. The electronic densities are verified against a multi-ion Thomas-Fermi algorithm due to Parker [Phys. Rev. A 38, 2205 (1988)]. As an initial application, the effect of electronic polarization in enhancing ionic diffusion in strongly coupled plasmas is demonstrated

Molecular dynamics for dense matter

International Nuclear Information System (INIS)

Maruyama, Toshiki; Chiba, Satoshi; Watanabe, Gentaro

2012-01-01

We review a molecular dynamics method for nucleon many-body systems called quantum molecular dynamics (QMD), and our studies using this method. These studies address the structure and the dynamics of nuclear matter relevant to neutron star crusts, supernova cores, and heavy-ion collisions. A key advantage of QMD is that we can study dynamical processes of nucleon many-body systems without any assumptions about the nuclear structure. First, we focus on the inhomogeneous structures of low-density nuclear matter consisting not only of spherical nuclei but also of nuclear “pasta”, i.e., rod-like and slab-like nuclei. We show that pasta phases can appear in the ground and equilibrium states of nuclear matter without assuming nuclear shape. Next, we show our simulation of compression of nuclear matter which corresponds to the collapsing stage of supernovae. With the increase in density, a crystalline solid of spherical nuclei changes to a triangular lattice of rods by connecting neighboring nuclei. Finally, we discuss fragment formation in expanding nuclear matter. Our results suggest that a generally accepted scenario based on the liquid–gas phase transition is not plausible at lower temperatures. (author)

Molecular dynamics for dense matter

Science.gov (United States)

Maruyama, Toshiki; Watanabe, Gentaro; Chiba, Satoshi

2012-08-01

We review a molecular dynamics method for nucleon many-body systems called quantum molecular dynamics (QMD), and our studies using this method. These studies address the structure and the dynamics of nuclear matter relevant to neutron star crusts, supernova cores, and heavy-ion collisions. A key advantage of QMD is that we can study dynamical processes of nucleon many-body systems without any assumptions about the nuclear structure. First, we focus on the inhomogeneous structures of low-density nuclear matter consisting not only of spherical nuclei but also of nuclear "pasta", i.e., rod-like and slab-like nuclei. We show that pasta phases can appear in the ground and equilibrium states of nuclear matter without assuming nuclear shape. Next, we show our simulation of compression of nuclear matter which corresponds to the collapsing stage of supernovae. With the increase in density, a crystalline solid of spherical nuclei changes to a triangular lattice of rods by connecting neighboring nuclei. Finally, we discuss fragment formation in expanding nuclear matter. Our results suggest that a generally accepted scenario based on the liquid-gas phase transition is not plausible at lower temperatures.

Constraint elimination in dynamical systems

Science.gov (United States)

Singh, R. P.; Likins, P. W.

1989-01-01

Large space structures (LSSs) and other dynamical systems of current interest are often extremely complex assemblies of rigid and flexible bodies subjected to kinematical constraints. A formulation is presented for the governing equations of constrained multibody systems via the application of singular value decomposition (SVD). The resulting equations of motion are shown to be of minimum dimension.

Water Dynamics in Protein Hydration Shells: The Molecular Origins of the Dynamical Perturbation

Science.gov (United States)

2014-01-01

Protein hydration shell dynamics play an important role in biochemical processes including protein folding, enzyme function, and molecular recognition. We present here a comparison of the reorientation dynamics of individual water molecules within the hydration shell of a series of globular proteins: acetylcholinesterase, subtilisin Carlsberg, lysozyme, and ubiquitin. Molecular dynamics simulations and analytical models are used to access site-resolved information on hydration shell dynamics and to elucidate the molecular origins of the dynamical perturbation of hydration shell water relative to bulk water. We show that all four proteins have very similar hydration shell dynamics, despite their wide range of sizes and functions, and differing secondary structures. We demonstrate that this arises from the similar local surface topology and surface chemical composition of the four proteins, and that such local factors alone are sufficient to rationalize the hydration shell dynamics. We propose that these conclusions can be generalized to a wide range of globular proteins. We also show that protein conformational fluctuations induce a dynamical heterogeneity within the hydration layer. We finally address the effect of confinement on hydration shell dynamics via a site-resolved analysis and connect our results to experiments via the calculation of two-dimensional infrared spectra. PMID:24479585

A comparative study on effective dynamic modeling methods for flexible pipe

Energy Technology Data Exchange (ETDEWEB)

Lee, Chang Ho; Hong, Sup; Kim, Hyung Woo [Korea Research Institute of Ships and Ocean Engineering, Daejeon (Korea, Republic of); Kim, Sung Soo [Chungnam National University, Daejeon (Korea, Republic of)

2015-07-15

In this paper, in order to select a suitable method that is applicable to the large deflection with a small strain problem of pipe systems in the deep seabed mining system, the finite difference method with lumped mass from the field of cable dynamics and the substructure method from the field of flexible multibody dynamics were compared. Due to the difficulty of obtaining experimental results from an actual pipe system in the deep seabed mining system, a thin cantilever beam model with experimental results was employed for the comparative study. Accuracy of the methods was investigated by comparing the experimental results and simulation results from the cantilever beam model with different numbers of elements. Efficiency of the methods was also examined by comparing the operational counts required for solving equations of motion. Finally, this cantilever beam model with comparative study results can be promoted to be a benchmark problem for the flexible multibody dynamics.

Thermodynamics of mixtures of patchy and spherical colloids of different sizes: A multi-body association theory with complete reference fluid information

Science.gov (United States)

Bansal, Artee; Valiya Parambathu, Arjun; Asthagiri, D.; Cox, Kenneth R.; Chapman, Walter G.

2017-04-01

We present a theory to predict the structure and thermodynamics of mixtures of colloids of different diameters, building on our earlier work [A. Bansal et al., J. Chem. Phys. 145, 074904 (2016)] that considered mixtures with all particles constrained to have the same size. The patchy, solvent particles have short-range directional interactions, while the solute particles have short-range isotropic interactions. The hard-sphere mixture without any association site forms the reference fluid. An important ingredient within the multi-body association theory is the description of clustering of the reference solvent around the reference solute. Here we account for the physical, multi-body clusters of the reference solvent around the reference solute in terms of occupancy statistics in a defined observation volume. These occupancy probabilities are obtained from enhanced sampling simulations, but we also present statistical mechanical models to estimate these probabilities with limited simulation data. Relative to an approach that describes only up to three-body correlations in the reference, incorporating the complete reference information better predicts the bonding state and thermodynamics of the physical solute for a wide range of system conditions. Importantly, analysis of the residual chemical potential of the infinitely dilute solute from molecular simulation and theory shows that whereas the chemical potential is somewhat insensitive to the description of the structure of the reference fluid, the energetic and entropic contributions are not, with the results from the complete reference approach being in better agreement with particle simulations.

Molecular dynamics with deterministic and stochastic numerical methods

CERN Document Server

Leimkuhler, Ben

2015-01-01

This book describes the mathematical underpinnings of algorithms used for molecular dynamics simulation, including both deterministic and stochastic numerical methods. Molecular dynamics is one of the most versatile and powerful methods of modern computational science and engineering and is used widely in chemistry, physics, materials science and biology. Understanding the foundations of numerical methods means knowing how to select the best one for a given problem (from the wide range of techniques on offer) and how to create new, efficient methods to address particular challenges as they arise in complex applications.  Aimed at a broad audience, this book presents the basic theory of Hamiltonian mechanics and stochastic differential equations, as well as topics including symplectic numerical methods, the handling of constraints and rigid bodies, the efficient treatment of Langevin dynamics, thermostats to control the molecular ensemble, multiple time-stepping, and the dissipative particle dynamics method...

Molecular ions, Rydberg spectroscopy and dynamics

International Nuclear Information System (INIS)

Jungen, Ch.

2015-01-01

Ion spectroscopy, Rydberg spectroscopy and molecular dynamics are closely related subjects. Multichannel quantum defect theory is a theoretical approach which draws on this close relationship and thereby becomes a powerful tool for the study of systems consisting of a positively charged molecular ion core interacting with an electron which may be loosely bound or freely scattering

Molecular ions, Rydberg spectroscopy and dynamics

Energy Technology Data Exchange (ETDEWEB)

Jungen, Ch. [Laboratoire Aimé Cotton, Université de Paris-Sud, 91405 Orsay (France)

2015-01-22

Ion spectroscopy, Rydberg spectroscopy and molecular dynamics are closely related subjects. Multichannel quantum defect theory is a theoretical approach which draws on this close relationship and thereby becomes a powerful tool for the study of systems consisting of a positively charged molecular ion core interacting with an electron which may be loosely bound or freely scattering.

Clustering Molecular Dynamics Trajectories for Optimizing Docking Experiments

Directory of Open Access Journals (Sweden)

Renata De Paris

2015-01-01

Full Text Available Molecular dynamics simulations of protein receptors have become an attractive tool for rational drug discovery. However, the high computational cost of employing molecular dynamics trajectories in virtual screening of large repositories threats the feasibility of this task. Computational intelligence techniques have been applied in this context, with the ultimate goal of reducing the overall computational cost so the task can become feasible. Particularly, clustering algorithms have been widely used as a means to reduce the dimensionality of molecular dynamics trajectories. In this paper, we develop a novel methodology for clustering entire trajectories using structural features from the substrate-binding cavity of the receptor in order to optimize docking experiments on a cloud-based environment. The resulting partition was selected based on three clustering validity criteria, and it was further validated by analyzing the interactions between 20 ligands and a fully flexible receptor (FFR model containing a 20 ns molecular dynamics simulation trajectory. Our proposed methodology shows that taking into account features of the substrate-binding cavity as input for the k-means algorithm is a promising technique for accurately selecting ensembles of representative structures tailored to a specific ligand.

Development of an anisotropic beam finite element for composite wind turbine blades in multibody system

DEFF Research Database (Denmark)

Kim, Taeseong; Hansen, Anders Melchior; Branner, Kim

2013-01-01

In this paper a new anisotropic beam finite element for composite wind turbine blades is developed and implemented into the aeroelastic nonlinear multibody code, HAWC2, intended to be used to investigate if use of anisotropic material layups in wind turbine blades can be tailored for improved...

A fermionic molecular dynamics technique to model nuclear matter

International Nuclear Information System (INIS)

Vantournhout, K.; Jachowicz, N.; Ryckebusch, J.

2009-01-01

Full text: At sub-nuclear densities of about 10 14 g/cm 3 , nuclear matter arranges itself in a variety of complex shapes. This can be the case in the crust of neutron stars and in core-collapse supernovae. These slab like and rod like structures, designated as nuclear pasta, have been modelled with classical molecular dynamics techniques. We present a technique, based on fermionic molecular dynamics, to model nuclear matter at sub-nuclear densities in a semi classical framework. The dynamical evolution of an antisymmetric ground state is described making the assumption of periodic boundary conditions. Adding the concepts of antisymmetry, spin and probability distributions to classical molecular dynamics, brings the dynamical description of nuclear matter to a quantum mechanical level. Applications of this model vary from investigation of macroscopic observables and the equation of state to the study of fundamental interactions on the microscopic structure of the matter. (author)

Dynamical photo-induced electronic properties of molecular junctions

Science.gov (United States)

Beltako, K.; Michelini, F.; Cavassilas, N.; Raymond, L.

2018-03-01

Nanoscale molecular-electronic devices and machines are emerging as promising functional elements, naturally flexible and efficient, for next-generation technologies. A deeper understanding of carrier dynamics in molecular junctions is expected to benefit many fields of nanoelectronics and power devices. We determine time-resolved charge current flowing at the donor-acceptor interface in molecular junctions connected to metallic electrodes by means of quantum transport simulations. The current is induced by the interaction of the donor with a Gaussian-shape femtosecond laser pulse. Effects of the molecular internal coupling, metal-molecule tunneling, and light-donor coupling on photocurrent are discussed. We then define the time-resolved local density of states which is proposed as an efficient tool to describe the absorbing molecule in contact with metallic electrodes. Non-equilibrium reorganization of hybridized molecular orbitals through the light-donor interaction gives rise to two phenomena: the dynamical Rabi shift and the appearance of Floquet-like states. Such insights into the dynamical photoelectronic structure of molecules are of strong interest for ultrafast spectroscopy and open avenues toward the possibility of analyzing and controlling the internal properties of quantum nanodevices with pump-push photocurrent spectroscopy.

Dynamical processes in atomic and molecular physics

CERN Document Server

Ogurtsov, Gennadi

2012-01-01

Atomic and molecular physics underlie a basis for our knowledge of fundamental processes in nature and technology and in such applications as solid state physics, chemistry and biology. In recent years, atomic and molecular physics has undergone a revolutionary change due to great achievements in computing and experimental techniques. As a result, it has become possible to obtain information both on atomic and molecular characteristics and on dynamics of atomic and molecular processes. This e-book highlights the present state of investigations in the field of atomic and molecular physics. Rece

Theory and application of quantum molecular dynamics

CERN Document Server

Zeng Hui Zhang, John

1999-01-01

This book provides a detailed presentation of modern quantum theories for treating the reaction dynamics of small molecular systems. Its main focus is on the recent development of successful quantum dynamics theories and computational methods for studying the molecular reactive scattering process, with specific applications given in detail for a number of benchmark chemical reaction systems in the gas phase and the gas surface. In contrast to traditional books on collision in physics focusing on abstract theory for nonreactive scattering, this book deals with both the development and the appli

Adherence Evaluation of a MacPherson Suspension under EuSAMA Norm in a Mathematical Model and one Multibody

Directory of Open Access Journals (Sweden)

Juan J. Arbeláez-Toro

2013-11-01

Full Text Available A computational simulation is Implemented, in order to response to a problem of dynamics associated With The assessment of adherence in suspension systems. The process begins with the lifting of the most representative geometries of a MacPherson system of a Nissan Sentra B13, where each of the devices is created and assembled into a CAD software to give a dynamic solution on a CAE multibody package. Afterwards a mathematical model was created whose differential equations are generated substantiated on Newton's second law and this are resolved using Matlab-Simulink applications. Once the model developing process is over, the variables are fed with accurate information of the studied vehicle to obtain the graphs that give an answer to EuSAMA (European Shock Absorber Manufacturers Association test protocol for the adherence analysis. The results presented show the reliability of the developed models when compared with the experimental test; furthermore, it demonstrates that the decrease of the damping coefficient compromises the vehicle´s adherence on the track, affecting its stability and maneuverability.

Entropic Measure of Epistemic Uncertainties in Multibody System Models by Axiomatic Design

Directory of Open Access Journals (Sweden)

Francesco Villecco

2017-06-01

Full Text Available In this paper, the use of the MaxInf Principle in real optimization problems is investigated for engineering applications, where the current design solution is actually an engineering approximation. In industrial manufacturing, multibody system simulations can be used to develop new machines and mechanisms by using virtual prototyping, where an axiomatic design can be employed to analyze the independence of elements and the complexity of connections forming a general mechanical system. In the classic theories of Fisher and Wiener-Shannon, the idea of information is a measure of only probabilistic and repetitive events. However, this idea is broader than the probability alone field. Thus, the Wiener-Shannon’s axioms can be extended to non-probabilistic events and it is possible to introduce a theory of information for non-repetitive events as a measure of the reliability of data for complex mechanical systems. To this end, one can devise engineering solutions consistent with the values of the design constraints analyzing the complexity of the relation matrix and using the idea of information in the metric space. The final solution gives the entropic measure of epistemic uncertainties which can be used in multibody system models, analyzed with an axiomatic design.

Dynamics and Thermodynamics of Molecular Machines

DEFF Research Database (Denmark)

Golubeva, Natalia

2014-01-01

to their microscopic size, molecular motors are governed by principles fundamentally different from those describing the operation of man-made motors such as car engines. In this dissertation the dynamic and thermodynamic properties of molecular machines are studied using the tools of nonequilibrium statistical......Molecular machines, or molecular motors, are small biophysical devices that perform a variety of essential metabolic processes such as DNA replication, protein synthesis and intracellular transport. Typically, these machines operate by converting chemical energy into motion and mechanical work. Due...... mechanics. The first part focuses on noninteracting molecular machines described by a paradigmatic continuum model with the aim of comparing and contrasting such a description to the one offered by the widely used discrete models. Many molecular motors, for example, kinesin involved in cellular cargo...

Multiple time step integrators in ab initio molecular dynamics

International Nuclear Information System (INIS)

Luehr, Nathan; Martínez, Todd J.; Markland, Thomas E.

2014-01-01

Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although the utility of these methods in systems where the interactions are described by empirical potentials is now well established, their application to ab initio molecular dynamics calculations has been limited by difficulties associated with splitting the ab initio potential into fast and slowly varying components. Here we present two schemes that enable efficient time-scale separation in ab initio calculations: one based on fragment decomposition and the other on range separation of the Coulomb operator in the electronic Hamiltonian. We demonstrate for both water clusters and a solvated hydroxide ion that multiple time-scale molecular dynamics allows for outer time steps of 2.5 fs, which are as large as those obtained when such schemes are applied to empirical potentials, while still allowing for bonds to be broken and reformed throughout the dynamics. This permits computational speedups of up to 4.4x, compared to standard Born-Oppenheimer ab initio molecular dynamics with a 0.5 fs time step, while maintaining the same energy conservation and accuracy

Implicit gas-kinetic unified algorithm based on multi-block docking grid for multi-body reentry flows covering all flow regimes

Science.gov (United States)

Peng, Ao-Ping; Li, Zhi-Hui; Wu, Jun-Lin; Jiang, Xin-Yu

2016-12-01

Based on the previous researches of the Gas-Kinetic Unified Algorithm (GKUA) for flows from highly rarefied free-molecule transition to continuum, a new implicit scheme of cell-centered finite volume method is presented for directly solving the unified Boltzmann model equation covering various flow regimes. In view of the difficulty in generating the single-block grid system with high quality for complex irregular bodies, a multi-block docking grid generation method is designed on the basis of data transmission between blocks, and the data structure is constructed for processing arbitrary connection relations between blocks with high efficiency and reliability. As a result, the gas-kinetic unified algorithm with the implicit scheme and multi-block docking grid has been firstly established and used to solve the reentry flow problems around the multi-bodies covering all flow regimes with the whole range of Knudsen numbers from 10 to 3.7E-6. The implicit and explicit schemes are applied to computing and analyzing the supersonic flows in near-continuum and continuum regimes around a circular cylinder with careful comparison each other. It is shown that the present algorithm and modelling possess much higher computational efficiency and faster converging properties. The flow problems including two and three side-by-side cylinders are simulated from highly rarefied to near-continuum flow regimes, and the present computed results are found in good agreement with the related DSMC simulation and theoretical analysis solutions, which verify the good accuracy and reliability of the present method. It is observed that the spacing of the multi-body is smaller, the cylindrical throat obstruction is greater with the flow field of single-body asymmetrical more obviously and the normal force coefficient bigger. While in the near-continuum transitional flow regime of near-space flying surroundings, the spacing of the multi-body increases to six times of the diameter of the single

Dynamic signature of molecular association in methanol

International Nuclear Information System (INIS)

Bertrand, C. E.; Copley, J. R. D.; Faraone, A.; Self, J. L.

2016-01-01

Quasielastic neutron scattering measurements and molecular dynamics simulations were combined to investigate the collective dynamics of deuterated methanol, CD 3 OD. In the experimentally determined dynamic structure factor, a slow, non-Fickian mode was observed in addition to the standard density-fluctuation heat mode. The simulation results indicate that the slow dynamical process originates from the hydrogen bonding of methanol molecules. The qualitative behavior of this mode is similar to the previously observed α-relaxation in supercooled water [M. C. Bellissent-Funel et al., Phys. Rev. Lett. 85, 3644 (2000)] which also originates from the formation and dissolution of hydrogen-bonded associates (supramolecular clusters). In methanol, however, this mode is distinguishable well above the freezing transition. This finding indicates that an emergent slow mode is not unique to supercooled water, but may instead be a general feature of hydrogen-bonding liquids and associating molecular liquids.

Molecular dynamics for fermions

International Nuclear Information System (INIS)

Feldmeier, H.; Schnack, J.

2000-02-01

The time-dependent variational principle for many-body trial states is used to discuss the relation between the approaches of different molecular dynamics models to describe indistinguishable fermions. Early attempts to include effects of the Pauli principle by means of nonlocal potentials as well as more recent models which work with antisymmetrized many-body states are reviewed under these premises. (orig.)

Pattern recognition in molecular dynamics. [FORTRAN

Energy Technology Data Exchange (ETDEWEB)

Zurek, W H; Schieve, W C [Texas Univ., Austin (USA)

1977-07-01

An algorithm for the recognition of the formation of bound molecular states in the computer simulation of a dilute gas is presented. Applications to various related problems in physics and chemistry are pointed out. Data structure and decision processes are described. Performance of the FORTRAN program based on the algorithm in cooperation with the molecular dynamics program is described and the results are presented.

Molecular sieving through a graphene nanopore: non-equilibrium molecular dynamics simulation

Institute of Scientific and Technical Information of China (English)

Chengzhen Sun; Bofeng Bai

2017-01-01

Two-dimensional graphene nanopores have shown great promise as ultra-permeable molecular sieves based on their size-sieving effects.We design a nitrogen/hydrogen modified graphene nanopore and conduct a transient non-equilibrium molecular dynamics simulation on its molecular sieving effects.The distinct time-varying molecular crossing numbers show that this special nanopore can efficiently sieve CO2 and H2S molecules from CH4 molecules with high selectivity.By analyzing the molecular structure and pore functionalization-related molecular orientation and permeable zone in the nanopore,density distribution in the molecular adsorption layer on the graphene surface,as well as other features,the molecular sieving mechanisms of graphene nanopores are revealed.Finally,several implications on the design of highly-efficient graphene nanopores,especially for determining the porosity and chemical functionalization,as gas separation membranes are summarized based on the identified phenomena and mechanisms.

Classical and quantum molecular dynamics in NMR spectra

CERN Document Server

Szymański, Sławomir

2018-01-01

The book provides a detailed account of how condensed-phase molecular dynamics are reflected in the line shapes of NMR spectra. The theories establishing connections between random, time-dependent molecular processes and lineshape effects are exposed in depth. Special emphasis is placed on the theoretical aspects, involving in particular intermolecular processes in solution, and molecular symmetry issues. The Liouville super-operator formalism is briefly introduced and used wherever it is beneficial for the transparency of presentation. The proposed formal descriptions of the discussed problems are sufficiently detailed to be implemented on a computer. Practical applications of the theory in solid- and liquid-phase studies are illustrated with appropriate experimental examples, exposing the potential of the lineshape method in elucidating molecular dynamics NMR-observable molecular phenomena where quantization of the spatial nuclear degrees of freedom is crucial are addressed in the last part of the book. As ...

Multiscale equation-free algorithms for molecular dynamics

Science.gov (United States)

Abi Mansour, Andrew

Molecular dynamics is a physics-based computational tool that has been widely employed to study the dynamics and structure of macromolecules and their assemblies at the atomic scale. However, the efficiency of molecular dynamics simulation is limited because of the broad spectrum of timescales involved. To overcome this limitation, an equation-free algorithm is presented for simulating these systems using a multiscale model cast in terms of atomistic and coarse-grained variables. Both variables are evolved in time in such a way that the cross-talk between short and long scales is preserved. In this way, the coarse-grained variables guide the evolution of the atom-resolved states, while the latter provide the Newtonian physics for the former. While the atomistic variables are evolved using short molecular dynamics runs, time advancement at the coarse-grained level is achieved with a scheme that uses information from past and future states of the system while accounting for both the stochastic and deterministic features of the coarse-grained dynamics. To complete the multiscale cycle, an atom-resolved state consistent with the updated coarse-grained variables is recovered using algorithms from mathematical optimization. This multiscale paradigm is extended to nanofluidics using concepts from hydrodynamics, and it is demonstrated for macromolecular and nanofluidic systems. A toolkit is developed for prototyping these algorithms, which are then implemented within the GROMACS simulation package and released as an open source multiscale simulator.

Scalable Molecular Dynamics for Large Biomolecular Systems

Directory of Open Access Journals (Sweden)

Robert K. Brunner

2000-01-01

Full Text Available We present an optimized parallelization scheme for molecular dynamics simulations of large biomolecular systems, implemented in the production-quality molecular dynamics program NAMD. With an object-based hybrid force and spatial decomposition scheme, and an aggressive measurement-based predictive load balancing framework, we have attained speeds and speedups that are much higher than any reported in literature so far. The paper first summarizes the broad methodology we are pursuing, and the basic parallelization scheme we used. It then describes the optimizations that were instrumental in increasing performance, and presents performance results on benchmark simulations.

Molecular stopwatches, cogwheels and ``spinflakes'': studying the dynamics of molecular superrotors

Science.gov (United States)

Korobenko, Aleksey; Milner, Alexander; Hepburn, John; Milner, Valery

2015-05-01

Using the technique of an optical centrifuge, we excite diatomic molecules to ultrafast synchronous rotation. Femtosecond velocity-map imaging allows us to visualize and study the coherent dynamics of molecular superrotors under field free conditions and in external magnetic field. We demonstrate that when the created rotational wave packet is narrow, its free evolution is nondispersing and follows the motion of a classically rotating dumbbell or a hand of the smallest natural stopwatch. For wider rotational distributions, we observe the breakdown of classical rotation, when a dumbbell shape changes to that of a ``quantum cogwheel'' - a molecular state simultaneously aligned along multiple direction. Our measurements in external magnetic field reveal other peculiar aspects of the rich dynamics of molecular superrotors. The rotation of a non-magnetic molecule interacts with the applied field only weakly, giving rise to slow precession of the molecular angular momentum around the field direction. In contrast, the electronic spin of a paramagnetic superrotor mediates this interaction, causing the initial disk-like angular distribution to split into several spatial components, each precessing with its own frequency determined by the spin projection.

Molecular quantum dynamics. From theory to applications

International Nuclear Information System (INIS)

Gatti, Fabien

2014-01-01

An educational and accessible introduction to the field of molecular quantum dynamics. Illustrates the importance of the topic for broad areas of science: from astrophysics and the physics of the atmosphere, over elementary processes in chemistry, to biological processes. Presents chosen examples of striking applications, highlighting success stories, summarized by the internationally renowned experts. Including a foreword by Lorenz Cederbaum (University Heidelberg, Germany). This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book ''Molecular Quantum Dynamics'' offers them an accessible introduction. Although the

Molecular quantum dynamics. From theory to applications

Energy Technology Data Exchange (ETDEWEB)

Gatti, Fabien (ed.) [Montpellier 2 Univ. (France). Inst. Charles Gerhardt - CNRS 5253

2014-09-01

An educational and accessible introduction to the field of molecular quantum dynamics. Illustrates the importance of the topic for broad areas of science: from astrophysics and the physics of the atmosphere, over elementary processes in chemistry, to biological processes. Presents chosen examples of striking applications, highlighting success stories, summarized by the internationally renowned experts. Including a foreword by Lorenz Cederbaum (University Heidelberg, Germany). This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book ''Molecular Quantum Dynamics'' offers them an accessible

Excited-state molecular photoionization dynamics

International Nuclear Information System (INIS)

Pratt, S.T.

1995-01-01

This review presents a survey of work using resonance-enhanced multiphoton ionization and double-resonance techniques to study excited-state photoionization dynamics in molecules. These techniques routinely provide detail and precision that are difficult to achieve in single-photon ionization from the ground state. The review not only emphasizes new aspects of photoionization revealed in the excited-state experiments but also shows how the excited-state techniques can provide textbook illustrations of some fundamental mechanisms in molecular photoionization dynamics. Most of the examples are confined to diatomic molecules. (author)

Symmetry of quantum molecular dynamics

International Nuclear Information System (INIS)

Burenin, A.V.

2002-01-01

The paper reviews the current state-of-art in describing quantum molecular dynamics based on symmetry principles alone. This qualitative approach is of particular interest as the only method currently available for a broad and topical class of problems in the internal dynamics of molecules. Besides, a molecule is a physical system whose collective internal motions are geometrically structured, and its perturbation theory description requires a symmetry analysis of this structure. The nature of the geometrical symmetry groups crucial for the closed formulation of the qualitative approach is discussed [ru

Molecular dynamics modeling of polymer flammability

International Nuclear Information System (INIS)

Nyden, M.R.; Brown, J.E.; Lomakin, S.M.

1992-01-01

Molecular dynamic simulations were used to identify factors which promote char formation during the thermal degradation of polymers. Computer movies based on these simulations, indicate that cross-linked model polymers tend to undergo further cross-linking when burned, eventually forming a high molecular weight, thermally stable char. This paper reports that the prediction was confirmed by char yield measurements made on γ and e - -irradiated polyethylene and chemically cross-linked poly(methyl methacrylate)

Electron-nuclear dynamics of molecular systems

International Nuclear Information System (INIS)

Diz, A.; Oehrn, Y.

1994-01-01

The content of an ab initio time-dependent theory of quantum molecular dynamics of electrons and atomic nuclei is presented. Employing the time-dependent variational principle and a family of approximate state vectors yields a set of dynamical equations approximating the time-dependent Schroedinger equation. These equations govern the time evolution of the relevant state vector parameters as molecular orbital coefficients, nuclear positions, and momenta. This approach does not impose the Born-Oppenheimer approximation, does not use potential energy surfaces, and takes into account electron-nuclear coupling. Basic conservation laws are fully obeyed. The simplest model of the theory employs a single determinantal state for the electrons and classical nuclei and is implemented in the computer code ENDyne. Results from this ab-initio theory are reported for ion-atom and ion-molecule collisions

Prediction of railway induced ground vibration through multibody and finite element modelling

Directory of Open Access Journals (Sweden)

G. Kouroussis

2013-04-01

Full Text Available The multibody approach is now recognized as a reliable and mature computer aided engineering tool. Namely, it is commonly used in industry for the design of road or railway vehicles. The paper presents a framework developed for predicting the vibrations induced by railway transportation. Firstly, the vehicle/track subsystem is simulated, on the basis of the home-made C++ library EasyDyn, by mixing the multibody model of the vehicle and the finite element model of the track, coupled to each other through the wheel/rail contact forces. Only the motion in the vertical plane is considered, assuming a total symmetry between left and right rails. This first step produces the time history of the forces exerted by the ballast on the foundation, which are then applied to a full 3-D FEM model of the soil, defined under the commercial software ABAQUS. The paper points out the contribution of the pitch motion of the bogies and carbodies which were neglected in previous publications, as well as the interest of the so-called coupled-lumped mass model (CLM to represent the influence of the foundation in the track model. The potentialities of the model are illustrated on the example of the Thalys high-speed train, riding at 300 km h−1 on the Belgian site of Mévergnies.

Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics.

Science.gov (United States)

Martínez, Enrique; Cawkwell, Marc J; Voter, Arthur F; Niklasson, Anders M N

2015-04-21

Extended Lagrangian Born-Oppenheimer molecular dynamics is developed and analyzed for applications in canonical (NVT) simulations. Three different approaches are considered: the Nosé and Andersen thermostats and Langevin dynamics. We have tested the temperature distribution under different conditions of self-consistent field (SCF) convergence and time step and compared the results to analytical predictions. We find that the simulations based on the extended Lagrangian Born-Oppenheimer framework provide accurate canonical distributions even under approximate SCF convergence, often requiring only a single diagonalization per time step, whereas regular Born-Oppenheimer formulations exhibit unphysical fluctuations unless a sufficiently high degree of convergence is reached at each time step. The thermostated extended Lagrangian framework thus offers an accurate approach to sample processes in the canonical ensemble at a fraction of the computational cost of regular Born-Oppenheimer molecular dynamics simulations.

Applied dynamics

CERN Document Server

Schiehlen, Werner

2014-01-01

Applied Dynamics is an important branch of engineering mechanics widely applied to mechanical and automotive engineering, aerospace and biomechanics as well as control engineering and mechatronics. The computational methods presented are based on common fundamentals. For this purpose analytical mechanics turns out to be very useful where D’Alembert’s principle in the Lagrangian formulation proves to be most efficient. The method of multibody systems, finite element systems and continuous systems are treated consistently. Thus, students get a much better understanding of dynamical phenomena, and engineers in design and development departments using computer codes may check the results more easily by choosing models of different complexity for vibration and stress analysis.

Dynamics of molecular superrotors in an external magnetic field

Science.gov (United States)

Korobenko, Aleksey; Milner, Valery

2015-08-01

We excite diatomic oxygen and nitrogen to high rotational states with an optical centrifuge and study their dynamics in an external magnetic field. Ion imaging is employed to directly visualize, and follow in time, the rotation plane of the molecular superrotors. The two different mechanisms of interaction between the magnetic field and the molecular angular momentum in paramagnetic oxygen and non-magnetic nitrogen lead to qualitatively different behaviour. In nitrogen, we observe the precession of the molecular angular momentum around the field vector. In oxygen, strong spin-rotation coupling results in faster and richer dynamics, encompassing the splitting of the rotation plane into three separate components. As the centrifuged molecules evolve with no significant dispersion of the molecular wave function, the observed magnetic interaction presents an efficient mechanism for controlling the plane of molecular rotation.

Femtochemistry and femtobiology ultrafast dynamics in molecular science

CERN Document Server

Douhal, Abderrazzak

2002-01-01

This book contains important contributions from top international scientists on the-state-of-the-art of femtochemistry and femtobiology at the beginning of the new millennium. It consists of reviews and papers on ultrafast dynamics in molecular science.The coverage of topics highlights several important features of molecular science from the viewpoint of structure (space domain) and dynamics (time domain). First of all, the book presents the latest developments, such as experimental techniques for understanding ultrafast processes in gas, condensed and complex systems, including biological mol

Molecular dynamics simulation of ribosome jam

KAUST Repository

Matsumoto, Shigenori; Takagi, Fumiko; Shimada, Takashi; Ito, Nobuyasu

2011-01-01

We propose a coarse-grained molecular dynamics model of ribosome molecules to study the dependence of translation process on environmental parameters. We found the model exhibits traffic jam property, which is consistent with an ASEP model. We

Non-periodic molecular dynamics simulations of coarse grained lipid bilayer in water

DEFF Research Database (Denmark)

Kotsalis, E. M.; Hanasaki, I.; Walther, Jens Honore

2010-01-01

We present a multiscale algorithm that couples coarse grained molecular dynamics (CGMD) with continuum solver. The coupling requires the imposition of non-periodic boundary conditions on the coarse grained Molecular Dynamics which, when not properly enforced, may result in spurious fluctuations o...... in simulating more complex systems by performing a non-periodic Molecular Dynamics simulation of a DPPC lipid in liquid coarse grained water.......We present a multiscale algorithm that couples coarse grained molecular dynamics (CGMD) with continuum solver. The coupling requires the imposition of non-periodic boundary conditions on the coarse grained Molecular Dynamics which, when not properly enforced, may result in spurious fluctuations...... of the material properties of the system represented by CGMD. In this paper we extend a control algorithm originally developed for atomistic simulations [3], to conduct simulations involving coarse grained water molecules without periodic boundary conditions. We demonstrate the applicability of our method...

Dynamics of molecular superrotors in an external magnetic field

International Nuclear Information System (INIS)

Korobenko, Aleksey; Milner, Valery

2015-01-01

We excite diatomic oxygen and nitrogen to high rotational states with an optical centrifuge and study their dynamics in an external magnetic field. Ion imaging is employed to directly visualize, and follow in time, the rotation plane of the molecular superrotors. The two different mechanisms of interaction between the magnetic field and the molecular angular momentum in paramagnetic oxygen and non-magnetic nitrogen lead to qualitatively different behaviour. In nitrogen, we observe the precession of the molecular angular momentum around the field vector. In oxygen, strong spin–rotation coupling results in faster and richer dynamics, encompassing the splitting of the rotation plane into three separate components. As the centrifuged molecules evolve with no significant dispersion of the molecular wave function, the observed magnetic interaction presents an efficient mechanism for controlling the plane of molecular rotation. (paper)

The Development and Comparison of Molecular Dynamics Simulation and Monte Carlo Simulation

Science.gov (United States)

Chen, Jundong

2018-03-01

Molecular dynamics is an integrated technology that combines physics, mathematics and chemistry. Molecular dynamics method is a computer simulation experimental method, which is a powerful tool for studying condensed matter system. This technique not only can get the trajectory of the atom, but can also observe the microscopic details of the atomic motion. By studying the numerical integration algorithm in molecular dynamics simulation, we can not only analyze the microstructure, the motion of particles and the image of macroscopic relationship between them and the material, but can also study the relationship between the interaction and the macroscopic properties more conveniently. The Monte Carlo Simulation, similar to the molecular dynamics, is a tool for studying the micro-molecular and particle nature. In this paper, the theoretical background of computer numerical simulation is introduced, and the specific methods of numerical integration are summarized, including Verlet method, Leap-frog method and Velocity Verlet method. At the same time, the method and principle of Monte Carlo Simulation are introduced. Finally, similarities and differences of Monte Carlo Simulation and the molecular dynamics simulation are discussed.

Kinetics from Replica Exchange Molecular Dynamics Simulations.

Science.gov (United States)

Stelzl, Lukas S; Hummer, Gerhard

2017-08-08

Transitions between metastable states govern many fundamental processes in physics, chemistry and biology, from nucleation events in phase transitions to the folding of proteins. The free energy surfaces underlying these processes can be obtained from simulations using enhanced sampling methods. However, their altered dynamics makes kinetic and mechanistic information difficult or impossible to extract. Here, we show that, with replica exchange molecular dynamics (REMD), one can not only sample equilibrium properties but also extract kinetic information. For systems that strictly obey first-order kinetics, the procedure to extract rates is rigorous. For actual molecular systems whose long-time dynamics are captured by kinetic rate models, accurate rate coefficients can be determined from the statistics of the transitions between the metastable states at each replica temperature. We demonstrate the practical applicability of the procedure by constructing master equation (Markov state) models of peptide and RNA folding from REMD simulations.

Integrating atomistic molecular dynamics simulations, experiments, and network analysis to study protein dynamics

DEFF Research Database (Denmark)

Papaleo, Elena

2015-01-01

that we observe and the functional properties of these important cellular machines. To make progresses in this direction, we need to improve the physical models used to describe proteins and solvent in molecular dynamics, as well as to strengthen the integration of experiments and simulations to overcome...... with the possibility to validate simulation methods and physical models against a broad range of experimental observables. On the other side, it also allows a complementary and comprehensive view on protein structure and dynamics. What is needed now is a better understanding of the link between the dynamic properties...... simulations with attention to the effects that can be propagated over long distances and are often associated to important biological functions. In this context, approaches inspired by network analysis can make an important contribution to the analysis of molecular dynamics simulations....

AceCloud: Molecular Dynamics Simulations in the Cloud.

Science.gov (United States)

Harvey, M J; De Fabritiis, G

2015-05-26

We present AceCloud, an on-demand service for molecular dynamics simulations. AceCloud is designed to facilitate the secure execution of large ensembles of simulations on an external cloud computing service (currently Amazon Web Services). The AceCloud client, integrated into the ACEMD molecular dynamics package, provides an easy-to-use interface that abstracts all aspects of interaction with the cloud services. This gives the user the experience that all simulations are running on their local machine, minimizing the learning curve typically associated with the transition to using high performance computing services.

Molecular dynamics simulations of RNA motifs

Czech Academy of Sciences Publication Activity Database

Csaszar, K.; Špačková, Naďa; Šponer, Jiří; Leontis, N. B.

2002-01-01

Roč. 223, - (2002), s. 154 ISSN 0065-7727. [Annual Meeting of the American Chemistry Society /223./. 07.04.2002-11.04.2002, Orlando ] Institutional research plan: CEZ:AV0Z5004920 Keywords : molecular dynamics * RNA * hydration Subject RIV: BO - Biophysics

Monte Carlo-molecular dynamics simulations for two-dimensional magnets

International Nuclear Information System (INIS)

Kawabata, C.; takeuchi, M.; Bishop, A.R.

1985-01-01

A combined Monte Carlo-molecular dynamics simulation technique is used to study the dynamic structure factor on a square lattice for isotropic Heisenberg and planar classical ferromagnetic spin Hamiltonians

CP violation in multibody decays of beauty baryons

Energy Technology Data Exchange (ETDEWEB)

Durieux, Gauthier

2016-08-15

Beauty baryons are being observed in large numbers in the LHCb detector. The rich kinematic distributions of their multibody decays are therefore becoming accessible and provide us with new opportunities to search for CP violation. We analyse the angular distributions of some three- and four-body decays of spin-1/2 baryons using the Jacob-Wick helicity formalism. The asymmetries that provide access to small differences of CP-odd phases between decay amplitudes of identical CP-even phases are notably discussed. The understanding gained on processes featuring specific resonant intermediate states allows us to establish which asymmetries are relevant for what purpose. It is for instance shown that some CP-odd angular asymmetries measured by the LHCb collaboration in the Λ{sub b}→Λφ→pπ K{sup +}K{sup -} decay are expected to vanish identically.

Molecular dynamics and Monte Carlo calculations in statistical mechanics

International Nuclear Information System (INIS)

Wood, W.W.; Erpenbeck, J.J.

1976-01-01

Monte Carlo and molecular dynamics calculations on statistical mechanical systems is reviewed giving some of the more significant recent developments. It is noted that the term molecular dynamics refers to the time-averaging technique for hard-core and square-well interactions and for continuous force-law interactions. Ergodic questions, methodology, quantum mechanical, Lorentz, and one-dimensional, hard-core, and square and triangular-well systems, short-range soft potentials, and other systems are included. 268 references

Vehicle dynamics modeling and simulation

CERN Document Server

Schramm, Dieter; Bardini, Roberto

2014-01-01

The authors examine in detail the fundamentals and mathematical descriptions of the dynamics of automobiles. In this context different levels of complexity will be presented, starting with basic single-track models up to complex three-dimensional multi-body models. A particular focus is on the process of establishing mathematical models on the basis of real cars and the validation of simulation results. The methods presented are explained in detail by means of selected application scenarios.

Constraint Embedding for Vehicle Suspension Dynamics

Directory of Open Access Journals (Sweden)

Jain Abhinandan

2016-06-01

Full Text Available The goal of this research is to achieve close to real-time dynamics performance for allowing auto-pilot in-the-loop testing of unmanned ground vehicles (UGV for urban as well as off-road scenarios. The overall vehicle dynamics performance is governed by the multibody dynamics model for the vehicle, the wheel/terrain interaction dynamics and the onboard control system. The topic of this paper is the development of computationally efficient and accurate dynamics model for ground vehicles with complex suspension dynamics. A challenge is that typical vehicle suspensions involve closed-chain loops which require expensive DAE integration techniques. In this paper, we illustrate the use the alternative constraint embedding technique to reduce the cost and improve the accuracy of the dynamics model for the vehicle.

Molecular Dynamics Simulations of Poly(dimethylsiloxane) Properties

Czech Academy of Sciences Publication Activity Database

Fojtíková, J.; Kalvoda, L.; Sedlák, Petr

2015-01-01

Roč. 128, č. 4 (2015), s. 637-639 ISSN 0587-4246 R&D Projects: GA ČR GB14-36566G Institutional support: RVO:61388998 Keywords : molecular dynamics * poly(dimethylsiloxane) * dissipative particle dynamics Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.525, year: 2015 http://przyrbwn.icm.edu.pl/APP/PDF/128/a128z4p40.pdf

Nanotribology investigations with classical molecular dynamics

NARCIS (Netherlands)

Solhjoo, Soheil

2017-01-01

This thesis presents a number of nanotribological problems investigated by means of classical molecular dynamics (MD) simulations, within the context of the applicability of continuum mechanics contact theories at the atomic scale. Along these lines, three different themes can be recognized herein:

Gas-Phase Molecular Dynamics: Theoretical Studies in Spectroscopy and Chemical Dynamics

Energy Technology Data Exchange (ETDEWEB)

Yu, H.G.; Muckerman, J.T.

2010-06-01

The goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods.

A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein

Directory of Open Access Journals (Sweden)

Mingyuan Xu

2018-05-01

Full Text Available A force balanced generalized molecular fractionation with conjugate caps (FB-GMFCC method is proposed for ab initio molecular dynamic simulation of proteins. In this approach, the energy of the protein is computed by a linear combination of the QM energies of individual residues and molecular fragments that account for the two-body interaction of hydrogen bond between backbone peptides. The atomic forces on the caped H atoms were corrected to conserve the total force of the protein. Using this approach, ab initio molecular dynamic simulation of an Ace-(ALA9-NME linear peptide showed the conservation of the total energy of the system throughout the simulation. Further a more robust 110 ps ab initio molecular dynamic simulation was performed for a protein with 56 residues and 862 atoms in explicit water. Compared with the classical force field, the ab initio molecular dynamic simulations gave better description of the geometry of peptide bonds. Although further development is still needed, the current approach is highly efficient, trivially parallel, and can be applied to ab initio molecular dynamic simulation study of large proteins.

Energy conserving, linear scaling Born-Oppenheimer molecular dynamics.

Science.gov (United States)

Cawkwell, M J; Niklasson, Anders M N

2012-10-07

Born-Oppenheimer molecular dynamics simulations with long-term conservation of the total energy and a computational cost that scales linearly with system size have been obtained simultaneously. Linear scaling with a low pre-factor is achieved using density matrix purification with sparse matrix algebra and a numerical threshold on matrix elements. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] yields microcanonical trajectories with the approximate forces obtained from the linear scaling method that exhibit no systematic drift over hundreds of picoseconds and which are indistinguishable from trajectories computed using exact forces.

Gear fatigue damage for a 500 kW wind turbine exposed to increasing turbulence using a flexible multibody model

Directory of Open Access Journals (Sweden)

Martin Felix Jørgensen

2014-04-01

Full Text Available This paper investigates gear tooth fatigue damage in a 500 kW wind turbine using FLEX5 and own multibody code. FLEX5 provides the physical wind field, rotor and generator torque and the multibody code is used for obtaining gear tooth reaction forces in the planetary gearbox. Different turbulence levels are considered and the accumulated fatigue damage levels are compared. An example where the turbulence/fatigue sensitivity could be important, is in the middle of a big wind farm. Interior wind turbines in large wind farms will always operate in the wake of other wind turbines, causing increased turbulence and therefore increased fatigue damage levels. This article contributes to a better understanding of gear fatigue damage when turbulence is increased (e.g. in the center of large wind farms or at places where turbulence is pronounced.

Modeling ramp compression experiments using large-scale molecular dynamics simulation.

Energy Technology Data Exchange (ETDEWEB)

Mattsson, Thomas Kjell Rene; Desjarlais, Michael Paul; Grest, Gary Stephen; Templeton, Jeremy Alan; Thompson, Aidan Patrick; Jones, Reese E.; Zimmerman, Jonathan A.; Baskes, Michael I. (University of California, San Diego); Winey, J. Michael (Washington State University); Gupta, Yogendra Mohan (Washington State University); Lane, J. Matthew D.; Ditmire, Todd (University of Texas at Austin); Quevedo, Hernan J. (University of Texas at Austin)

2011-10-01

Molecular dynamics simulation (MD) is an invaluable tool for studying problems sensitive to atomscale physics such as structural transitions, discontinuous interfaces, non-equilibrium dynamics, and elastic-plastic deformation. In order to apply this method to modeling of ramp-compression experiments, several challenges must be overcome: accuracy of interatomic potentials, length- and time-scales, and extraction of continuum quantities. We have completed a 3 year LDRD project with the goal of developing molecular dynamics simulation capabilities for modeling the response of materials to ramp compression. The techniques we have developed fall in to three categories (i) molecular dynamics methods (ii) interatomic potentials (iii) calculation of continuum variables. Highlights include the development of an accurate interatomic potential describing shock-melting of Beryllium, a scaling technique for modeling slow ramp compression experiments using fast ramp MD simulations, and a technique for extracting plastic strain from MD simulations. All of these methods have been implemented in Sandia's LAMMPS MD code, ensuring their widespread availability to dynamic materials research at Sandia and elsewhere.

A multi-body vehicle for moving inside cluttered nuclear environment

International Nuclear Information System (INIS)

Littmann, F.; Chameaud, H.

1994-01-01

The paper presents the result of the TALOS (Technologies for Advanced locomotion Systems) programme. The general aim of the TALOS was to prove the feasibility of multi-body articulated vehicles for intervention missions in nuclear plant were high payload volume and mass are required, combined with great geometrical and obstacles constraints. This programme was based on one hand on the TLV (Train Like Vehicle) concept, developed by CEA ( Atomic Energy Commission) and on the other hand on the KfK experience on locomotion. The main difficulties of this programme were to find the mechanical linkage concept and the locomotion concept, and also to build an integrated mockup with linkage and locomotion concepts. (TEC). 4 refs., 5 figs

A multi-body vehicle for moving inside cluttered nuclear environment

Energy Technology Data Exchange (ETDEWEB)

Littmann, F.; Chameaud, H. [CEA Centre d`Etudes de Saclay, 91 - Gif-sur-Yvette (France). Dept. des Procedes et Systemes Avances; Dorn, J. [Kernforschungszentrum Karlsruhe GmbH (Germany)

1994-12-31

The paper presents the result of the TALOS (Technologies for Advanced locomotion Systems) programme. The general aim of the TALOS was to prove the feasibility of multi-body articulated vehicles for intervention missions in nuclear plant were high payload volume and mass are required, combined with great geometrical and obstacles constraints. This programme was based on one hand on the TLV (Train Like Vehicle) concept, developed by CEA ( Atomic Energy Commission) and on the other hand on the KfK experience on locomotion. The main difficulties of this programme were to find the mechanical linkage concept and the locomotion concept, and also to build an integrated mockup with linkage and locomotion concepts. (TEC). 4 refs., 5 figs.

A Coupling Tool for Parallel Molecular Dynamics-Continuum Simulations

KAUST Repository

Neumann, Philipp; Tchipev, Nikola

2012-01-01

We present a tool for coupling Molecular Dynamics and continuum solvers. It is written in C++ and is meant to support the developers of hybrid molecular - continuum simulations in terms of both realisation of the respective coupling algorithm

Molecular Dynamics Study of Water Molecules in Interlayer of 14 ^|^Aring; Tobermorite

KAUST Repository

Yoon, Seyoon; Monteiro, Paulo J.M.

2013-01-01

The molecular structure and dynamics of interlayer water of 14 Å tobermorite are investigated based on molecular dynamics (MD) simulations. Calculated structural parameters of the interlayer water configuration are in good agreement with current

Molecular Dynamics Simulations of Kinetic Models for Chiral Dominance in Soft Condensed Matter

DEFF Research Database (Denmark)

Toxvaerd, Søren

2001-01-01

Molecular dynamics simulation, models for isomerization kinetics, origin of biomolecular chirality......Molecular dynamics simulation, models for isomerization kinetics, origin of biomolecular chirality...

molecular dynamics simulations and quantum chemical calculations

African Journals Online (AJOL)

ABSTRACT. The molecular dynamic (MD) simulation and quantum chemical calculations for the adsorption of [2-(2-Henicos-10- .... electronic properties of molecule clusters, surfaces and ... The local reactivity was analyzed by determining the.

Invariant molecular-dynamics approach to structural phase transitions

International Nuclear Information System (INIS)

Wentzcovitch, R.M.

1991-01-01

Two fictitious Lagrangians to be used in molecular-dynamics simulations with variable cell shape and suitable to study problems like structural phase transitions are introduced. Because they are invariant with respect to the choice of the simulation cell edges and eliminate symmetry breaking associated with the fictitious part of the dynamics, they improve the physical content of numerical simulations that up to now have been done by using Parrinello-Rahman dynamics

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

International Nuclear Information System (INIS)

Aradi, Balint; Frauenheim, Thomas

2015-01-01

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born-Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materials science, chemistry, and biology

Easy GROMACS: A Graphical User Interface for GROMACS Molecular Dynamics Simulation Package

Science.gov (United States)

Dizkirici, Ayten; Tekpinar, Mustafa

2015-03-01

GROMACS is a widely used molecular dynamics simulation package. Since it is a command driven program, it is difficult to use this program for molecular biologists, biochemists, new graduate students and undergraduate researchers who are interested in molecular dynamics simulations. To alleviate the problem for those researchers, we wrote a graphical user interface that simplifies protein preparation for a classical molecular dynamics simulation. Our program can work with various GROMACS versions and it can perform essential analyses of GROMACS trajectories as well as protein preparation. We named our open source program `Easy GROMACS'. Easy GROMACS can give researchers more time for scientific research instead of dealing with technical intricacies.

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids.

Science.gov (United States)

Aradi, Bálint; Niklasson, Anders M N; Frauenheim, Thomas

2015-07-14

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born-Oppenheimer molecular dynamics. For systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can be applied to a broad range of problems in materials science, chemistry, and biology.

NMR investigations of molecular dynamics

Science.gov (United States)

Palmer, Arthur

2011-03-01

NMR spectroscopy is a powerful experimental approach for characterizing protein conformational dynamics on multiple time scales. The insights obtained from NMR studies are complemented and by molecular dynamics (MD) simulations, which provide full atomistic details of protein dynamics. Homologous mesophilic (E. coli) and thermophilic (T. thermophilus) ribonuclease H (RNase H) enzymes serve to illustrate how changes in protein sequence and structure that affect conformational dynamic processes can be monitored and characterized by joint analysis of NMR spectroscopy and MD simulations. A Gly residue inserted within a putative hinge between helices B and C is conserved among thermophilic RNases H, but absent in mesophilic RNases H. Experimental spin relaxation measurements show that the dynamic properties of T. thermophilus RNase H are recapitulated in E. coli RNase H by insertion of a Gly residue between helices B and C. Additional specific intramolecular interactions that modulate backbone and sidechain dynamical properties of the Gly-rich loop and of the conserved Trp residue flanking the Gly insertion site have been identified using MD simulations and subsequently confirmed by NMR spin relaxation measurements. These results emphasize the importance of hydrogen bonds and local steric interactions in restricting conformational fluctuations, and the absence of such interactions in allowing conformational adaptation to substrate binding.

Excitation dynamics and relaxation in a molecular heterodimer

International Nuclear Information System (INIS)

Balevičius, V.; Gelzinis, A.; Abramavicius, D.; Mančal, T.; Valkunas, L.

2012-01-01

Highlights: ► Dynamics of excitation within a heterogenous molecular dimer. ► Excited states can be swapped due to different reorganization energies of monomers. ► Conventional excitonic basis becomes renormalized due to interaction with the bath. ► Relaxation is independent of mutual positioning of monomeric excited states. -- Abstract: The exciton dynamics in a molecular heterodimer is studied as a function of differences in excitation and reorganization energies, asymmetry in transition dipole moments and excited state lifetimes. The heterodimer is composed of two molecules modeled as two-level systems coupled by the resonance interaction. The system-bath coupling is taken into account as a modulating factor of the molecular excitation energy gap, while the relaxation to the ground state is treated phenomenologically. Comparison of the description of the excitation dynamics modeled using either the Redfield equations (secular and full forms) or the Hierarchical quantum master equation (HQME) is demonstrated and discussed. Possible role of the dimer as an excitation quenching center in photosynthesis self-regulation is discussed. It is concluded that the system-bath interaction rather than the excitonic effect determines the excitation quenching ability of such a dimer.

The nonequilibrium molecular dynamics

International Nuclear Information System (INIS)

Hoover, W.G.

1992-03-01

MOLECULAR DYNAMICS has been generalized in order to simulate a variety of NONEQUILIBRIUM systems. This generalization has been achieved by adopting microscopic mechanical definitions of macroscopic thermodynamic and hydrodynamic variables, such as temperature and stress. Some of the problems already treated include rapid plastic deformation, intense heat conduction, strong shockwaves simulation, and far-from-equilibrium phase transformations. Continuing advances in technique and in the modeling of interatomic forces, coupled with qualitative improvements in computer hardware, are enabling such simulations to approximate real-world microscale and nanoscale experiments

Reaction dynamics of molecular hydrogen on silicon surfaces

DEFF Research Database (Denmark)

Bratu, P.; Brenig, W.; Gross, A.

1996-01-01

of the preexponential factor by about one order of magnitude per lateral degree of freedom. Molecular vibrations have practically no effect on the adsorption/desorption dynamics itself, but lead to vibrational heating in desorption with a strong isotope effect. Ab initio calculations for the H-2 interaction...... between the two surfaces. These results indicate that tunneling, molecular vibrations, and the structural details of the surface play only a minor role for the adsorption dynamics. Instead, they appear to be governed by the localized H-Si bonding and Si-Si lattice vibrations. Theoretically, an effective......Experimental and theoretical results on the dynamics of dissociative adsorption and recombinative desorption of hydrogen on silicon are presented. Using optical second-harmonic generation, extremely small sticking probabilities in the range 10(-9)-10(-5) could be measured for H-2 and D-2 on Si(111...

State-to-state dynamics of molecular energy transfer

Energy Technology Data Exchange (ETDEWEB)

Gentry, W.R.; Giese, C.F. [Univ. of Minnesota, Minneapolis (United States)

1993-12-01

The goal of this research program is to elucidate the elementary dynamical mechanisms of vibrational and rotational energy transfer between molecules, at a quantum-state resolved level of detail. Molecular beam techniques are used to isolate individual molecular collisions, and to control the kinetic energy of collision. Lasers are used both to prepare specific quantum states prior to collision by stimulated-emission pumping (SEP), and to measure the distribution of quantum states in the collision products by laser-induced fluorescence (LIF). The results are interpreted in terms of dynamical models, which may be cast in a classical, semiclassical or quantum mechanical framework, as appropriate.

Line-shape theory and molecular dynamics in collision-induced light scattering

International Nuclear Information System (INIS)

Balucani, U.; Tognetti, V.; Vallauri, R.

1979-01-01

Molecular-dynamics studies in argon at 148 amagats are presented for gaining information on the dynamical properties responsible for the depolarized light scattering from simple fluids. The total and pair-correlation functions are computed within the simple dipole--induced-dipole model of polarizability anisotropy. The pair spectral shape is derived. These results are compared with a theoretical analysis based on a continued-fraction approach. The necessary frequency moments are calculated both in the low-density limit and taking into account first-order density corrections, and compared with the molecular-dynamics data. The agreement between the theoretical spectra and molecular-dynamics data shows the validity of the memory-function approach. The comparison with the real experimental results allows one to test the relevant physical contributions to the polarizability anisotropy

Coulomb interactions via local dynamics: a molecular-dynamics algorithm

International Nuclear Information System (INIS)

Pasichnyk, Igor; Duenweg, Burkhard

2004-01-01

We derive and describe in detail a recently proposed method for obtaining Coulomb interactions as the potential of mean force between charges which are dynamically coupled to a local electromagnetic field. We focus on the molecular dynamics version of the method and show that it is intimately related to the Car-Parrinello approach, while being equivalent to solving Maxwell's equations with a freely adjustable speed of light. Unphysical self-energies arise as a result of the lattice interpolation of charges, and are corrected by a subtraction scheme based on the exact lattice Green function. The method can be straightforwardly parallelized using standard domain decomposition. Some preliminary benchmark results are presented

Protein Dynamics in Organic Media at Varying Water Activity Studied by Molecular Dynamics Simulation

DEFF Research Database (Denmark)

Wedberg, Nils Hejle Rasmus Ingemar; Abildskov, Jens; Peters, Günther H.J.

2012-01-01

In nonaqueous enzymology, control of enzyme hydration is commonly approached by fixing the thermodynamic water activity of the medium. In this work, we present a strategy for evaluating the water activity in molecular dynamics simulations of proteins in water/organic solvent mixtures. The method...... relies on determining the water content of the bulk phase and uses a combination of Kirkwood−Buff theory and free energy calculations to determine corresponding activity coefficients. We apply the method in a molecular dynamics study of Candida antarctica lipase B in pure water and the organic solvents...

Pitfall in quantum mechanical/molecular mechanical molecular dynamics simulation of small solutes in solution.

Science.gov (United States)

Hu, Hao; Liu, Haiyan

2013-05-30

Developments in computing hardware and algorithms have made direct molecular dynamics simulation with the combined quantum mechanical/molecular mechanical methods affordable for small solute molecules in solution, in which much improved accuracy can be obtained via the quantum mechanical treatment of the solute molecule and even sometimes water molecules in the first solvation shell. However, unlike the conventional molecular mechanical simulations of large molecules, e.g., proteins, in solutions, special care must be taken in the technical details of the simulation, including the thermostat of the solute/solvent system, so that the conformational space of the solute molecules can be properly sampled. We show here that the common setup for classical molecular mechanical molecular dynamics simulations, such as the Berendsen or single Nose-Hoover thermostat, and/or rigid water models could lead to pathological sampling of the solutes' conformation. In the extreme example of a methanol molecule in aqueous solution, improper and sluggish setups could generate two peaks in the distribution of the O-H bond length. We discuss the factors responsible for this somewhat unexpected result and evoke a simple and ancient technical fix-up to resolve this problem.

Finite-size effects on multibody neutrino exchange

CERN Document Server

Abada, A; Rodríguez-Quintero, J; Abada, As

1998-01-01

The effect of multibody massless neutrino exchanges between neutrons inside a finite-size neutron star is studied. We use an effective Lagrangian, which incorporates the effect of the neutrons on the neutrinos. Following Schwinger, it is shown that the total interaction energy density is computed by comparing the zero point energy of the neutrino sea with and without the star. It has already been shown that in an infinite-size star the total energy due to neutrino exchange vanishes exactly. The opposite claim that massless neutrino exchange would produce a huge energy is due to an improper summation of an infrared-divergent quantity. The same vanishing of the total energy has been proved exactly in the case of a finite star in a one-dimensional toy model. Here we study the three-dimensional case. We first consider the effect of a sharp star border, assumed to be a plane. We find that there is a non- vanishing of the zero point energy density difference between the inside and the outside due to the refraction ...

Integration of car-body flexibility into train-track coupling system dynamics analysis

Science.gov (United States)

Ling, Liang; Zhang, Qing; Xiao, Xinbiao; Wen, Zefeng; Jin, Xuesong

2018-04-01

The resonance vibration of flexible car-bodies greatly affects the dynamics performances of high-speed trains. In this paper, we report a three-dimensional train-track model to capture the flexible vibration features of high-speed train carriages based on the flexible multi-body dynamics approach. The flexible car-body is modelled using both the finite element method (FEM) and the multi-body dynamics (MBD) approach, in which the rigid motions are obtained by using the MBD theory and the structure deformation is calculated by the FEM and the modal superposition method. The proposed model is applied to investigate the influence of the flexible vibration of car-bodies on the dynamics performances of train-track systems. The dynamics performances of a high-speed train running on a slab track, including the car-body vibration behaviour, the ride comfort, and the running safety, calculated by the numerical models with rigid and flexible car-bodies are compared in detail. The results show that the car-body flexibility not only significantly affects the vibration behaviour and ride comfort of rail carriages, but also can has an important influence on the running safety of trains. The rigid car-body model underestimates the vibration level and ride comfort of rail vehicles, and ignoring carriage torsional flexibility in the curving safety evaluation of trains is conservative.

Ab initio molecular dynamics in a finite homogeneous electric field.

Science.gov (United States)

Umari, P; Pasquarello, Alfredo

2002-10-07

We treat homogeneous electric fields within density functional calculations with periodic boundary conditions. A nonlocal energy functional depending on the applied field is used within an ab initio molecular dynamics scheme. The reliability of the method is demonstrated in the case of bulk MgO for the Born effective charges, and the high- and low-frequency dielectric constants. We evaluate the static dielectric constant by performing a damped molecular dynamics in an electric field and avoiding the calculation of the dynamical matrix. Application of this method to vitreous silica shows good agreement with experiment and illustrates its potential for systems of large size.

Note: Local thermal conductivities from boundary driven non-equilibrium molecular dynamics simulations

International Nuclear Information System (INIS)

Bresme, F.; Armstrong, J.

2014-01-01

We report non-equilibrium molecular dynamics simulations of heat transport in models of molecular fluids. We show that the “local” thermal conductivities obtained from non-equilibrium molecular dynamics simulations agree within numerical accuracy with equilibrium Green-Kubo computations. Our results support the local equilibrium hypothesis for transport properties. We show how to use the local dependence of the thermal gradients to quantify the thermal conductivity of molecular fluids for a wide range of thermodynamic states using a single simulation

Study of the railway vehicle suspension using the multibody method

Directory of Open Access Journals (Sweden)

Gheorghe GHITA

2011-12-01

Full Text Available The article presents a mathematical model for the study of a passenger coach hunting motion using the multibody approach. The model comprises the lateral displacement, rolling and yawing motions for the main constitutive elements: axles, bogies and case. The equation system is written applying energetic methods. The forced vibrations determined by the irregular profile of the tracks are considered. The wheel – rail contact forces are expressed using the creepage coefficients established according to Kalker's linear theory. The equations system is solved through numeric methods using specialized calculus programs. The response of the system – passenger coach on a tangent track, the critical speed and the influence of the constructive characteristics of the coach on its performances are determined.

Fermionic molecular dynamics for colliding and decaying nuclei

International Nuclear Information System (INIS)

Feldmeier, H.; Schnack, J.

1993-11-01

Fermionic Molecular Dynamics models a system of fermions by means of a trial many-body state composed of an antisymmetrized product of single-particle states which are localized gaussians in coordinate and momentum space. The parameters specifying them are the analogue to the variables in classical molecular dynamics. The time-dependent variational principle yields the equations of motion which are solved for collisions of 12 C+ 12 C and deexcitations of 12 C. The collisions show a great variety of phenomena including explosion, sequential fragmentation and multifragmentation. The deexcitation for nuclei with E * /A ∼ 5MeV is dominated by particle evaporation on time scales of the order of 10 -20 s or longer. (orig.)

Optical spectra and lattice dynamics of molecular crystals

CERN Document Server

Zhizhin, GN

1995-01-01

The current volume is a single topic volume on the optical spectra and lattice dynamics of molecular crystals. The book is divided into two parts. Part I covers both the theoretical and experimental investigations of organic crystals. Part II deals with the investigation of the structure, phase transitions and reorientational motion of molecules in organic crystals. In addition appendices are given which provide the parameters for the calculation of the lattice dynamics of molecular crystals, procedures for the calculation of frequency eigenvectors of utilizing computers, and the frequencies and eigenvectors of lattice modes for several organic crystals. Quite a large amount of Russian literature is cited, some of which has previously not been available to scientists in the West.

Molecular dynamics studies of the dynamics of supercooled Lennard-Jones liquids

International Nuclear Information System (INIS)

De Leeuw, S.W.; Brakkee, M.J.D.

1990-01-01

Results are presented of molecular dynamics experiments, in which the Lennard-Jones liquid is cooled isobarically into the metastable temperature region below the freezing temperature. The variation of the density-density and transverse current correlation functions with temperature is studied. We observed a power-law behaviour for the temperature dependence of dynamical properties (viscosity and coefficienty of self-diffusion) with an exponent in good agreement with prediction of mode coupling theories and recent experimental results. (author). 23 refs, 5 figs

Orbital free molecular dynamics; Approche sans orbitale des plasmas denses

Energy Technology Data Exchange (ETDEWEB)

Lambert, F

2007-08-15

The microscopic properties of hot and dense plasmas stay a field essentially studied thanks to classical theories like the One Component Plasma, models which rely on free parameters, particularly ionization. In order to investigate these systems, we have used, in this PhD work, a semi-classical model, without free parameters, that is based on coupling consistently classical molecular dynamics for the nuclei and orbital free density functional theory for the electrons. The electronic fluid is represented by a free energy entirely determined by the local density. This approximation was validated by a comparison with an ab initio technique, quantum molecular dynamics. This one is identical to the previous except for the description of the free energy that depends on a quantum-independent-particle model. Orbital free molecular dynamics was then used to compute equation of state of boron and iron plasmas in the hot and dense regime. Furthermore, comparisons with classical theories were performed on structural and dynamical properties. Finally, equation of state and transport coefficients mixing laws were studied by direct simulation of a plasma composed of deuterium and copper. (author)

Preserving the Boltzmann ensemble in replica-exchange molecular dynamics.

Science.gov (United States)

Cooke, Ben; Schmidler, Scott C

2008-10-28

We consider the convergence behavior of replica-exchange molecular dynamics (REMD) [Sugita and Okamoto, Chem. Phys. Lett. 314, 141 (1999)] based on properties of the numerical integrators in the underlying isothermal molecular dynamics (MD) simulations. We show that a variety of deterministic algorithms favored by molecular dynamics practitioners for constant-temperature simulation of biomolecules fail either to be measure invariant or irreducible, and are therefore not ergodic. We then show that REMD using these algorithms also fails to be ergodic. As a result, the entire configuration space may not be explored even in an infinitely long simulation, and the simulation may not converge to the desired equilibrium Boltzmann ensemble. Moreover, our analysis shows that for initial configurations with unfavorable energy, it may be impossible for the system to reach a region surrounding the minimum energy configuration. We demonstrate these failures of REMD algorithms for three small systems: a Gaussian distribution (simple harmonic oscillator dynamics), a bimodal mixture of Gaussians distribution, and the alanine dipeptide. Examination of the resulting phase plots and equilibrium configuration densities indicates significant errors in the ensemble generated by REMD simulation. We describe a simple modification to address these failures based on a stochastic hybrid Monte Carlo correction, and prove that this is ergodic.

Orthonormal Wavelet Bases for Quantum Molecular Dynamics

International Nuclear Information System (INIS)

Tymczak, C.; Wang, X.

1997-01-01

We report on the use of compactly supported, orthonormal wavelet bases for quantum molecular-dynamics (Car-Parrinello) algorithms. A wavelet selection scheme is developed and tested for prototypical problems, such as the three-dimensional harmonic oscillator, the hydrogen atom, and the local density approximation to atomic and molecular systems. Our method shows systematic convergence with increased grid size, along with improvement on compression rates, thereby yielding an optimal grid for self-consistent electronic structure calculations. copyright 1997 The American Physical Society

Non-Adiabatic Molecular Dynamics Methods for Materials Discovery

Energy Technology Data Exchange (ETDEWEB)

Furche, Filipp [Univ. of California, Irvine, CA (United States); Parker, Shane M. [Univ. of California, Irvine, CA (United States); Muuronen, Mikko J. [Univ. of California, Irvine, CA (United States); Roy, Saswata [Univ. of California, Irvine, CA (United States)

2017-04-04

The flow of radiative energy in light-driven materials such as photosensitizer dyes or photocatalysts is governed by non-adiabatic transitions between electronic states and cannot be described within the Born-Oppenheimer approximation commonly used in electronic structure theory. The non-adiabatic molecular dynamics (NAMD) methods based on Tully surface hopping and time-dependent density functional theory developed in this project have greatly extended the range of molecular materials that can be tackled by NAMD simulations. New algorithms to compute molecular excited state and response properties efficiently were developed. Fundamental limitations of common non-linear response methods were discovered and characterized. Methods for accurate computations of vibronic spectra of materials such as black absorbers were developed and applied. It was shown that open-shell TDDFT methods capture bond breaking in NAMD simulations, a longstanding challenge for single-reference molecular dynamics simulations. The methods developed in this project were applied to study the photodissociation of acetaldehyde and revealed that non-adiabatic effects are experimentally observable in fragment kinetic energy distributions. Finally, the project enabled the first detailed NAMD simulations of photocatalytic water oxidation by titania nanoclusters, uncovering the mechanism of this fundamentally important reaction for fuel generation and storage.

Dynamic combinatorial libraries based on hydrogen-bonde molecular boxes

NARCIS (Netherlands)

Kerckhoffs, J.M.C.A.; Mateos timoneda, Miguel; Reinhoudt, David; Crego Calama, Mercedes

2007-01-01

This article describes two different types of dynamic combinatorial libraries of host and guest molecules. The first part of this article describes the encapsulation of alizarin trimer 2 a3 by dynamic mixtures of up to twenty different self-assembled molecular receptors together with the

Molecular dynamics for reactions of heterogeneous catalysis

NARCIS (Netherlands)

Jansen, A.P.J.; Brongersma, H.H.; Santen, van R.A.

1991-01-01

An overview is given of Molecular Dynamics, and numerical integration techniques, system initialization, boundary conditions, force representation, statistics, system size, and simulations duration are discussed. Examples from surface science are used to illustrate the pros and cons of the method.

Molecular dynamics simulations on PGLa using NMR orientational constraints

Energy Technology Data Exchange (ETDEWEB)

Sternberg, Ulrich, E-mail: ulrich.sternberg@partner.kit.edu; Witter, Raiker [Tallinn University of Technology, Technomedicum (Estonia)

2015-11-15

NMR data obtained by solid state NMR from anisotropic samples are used as orientational constraints in molecular dynamics simulations for determining the structure and dynamics of the PGLa peptide within a membrane environment. For the simulation the recently developed molecular dynamics with orientational constraints technique (MDOC) is used. This method introduces orientation dependent pseudo-forces into the COSMOS-NMR force field. Acting during a molecular dynamics simulation these forces drive molecular rotations, re-orientations and folding in such a way that the motional time-averages of the tensorial NMR properties are consistent with the experimentally measured NMR parameters. This MDOC strategy does not depend on the initial choice of atomic coordinates, and is in principle suitable for any flexible and mobile kind of molecule; and it is of course possible to account for flexible parts of peptides or their side-chains. MDOC has been applied to the antimicrobial peptide PGLa and a related dimer model. With these simulations it was possible to reproduce most NMR parameters within the experimental error bounds. The alignment, conformation and order parameters of the membrane-bound molecule and its dimer were directly derived with MDOC from the NMR data. Furthermore, this new approach yielded for the first time the distribution of segmental orientations with respect to the membrane and the order parameter tensors of the dimer systems. It was demonstrated the deuterium splittings measured at the peptide to lipid ratio of 1/50 are consistent with a membrane spanning orientation of the peptide.

Molecular dynamics simulations

International Nuclear Information System (INIS)

Alder, B.J.

1985-07-01

The molecular dynamics computer simulation discovery of the slow decay of the velocity autocorrelation function in fluids is briefly reviewed in order to contrast that long time tail with those observed for the stress autocorrelation function in fluids and the velocity autocorrelation function in the Lorentz gas. For a non-localized particle in the Lorentz gas it is made plausible that even if it behaved quantum mechanically its long time tail would be the same as the classical one. The generalization of Fick's law for diffusion for the Lorentz gas, necessary to avoid divergences due to the slow decay of correlations, is presented. For fluids, that generalization has not yet been established, but the region of validity of generalized hydrodynamics is discussed. 20 refs., 5 figs

A new algorithm for extended nonequilibrium molecular dynamics simulations of mixed flow

NARCIS (Netherlands)

Hunt, T.A.; Hunt, Thomas A.; Bernardi, Stefano; Todd, B.D.

2010-01-01

In this work, we develop a new algorithm for nonequilibrium molecular dynamics of fluids under planar mixed flow, a linear combination of planar elongational flow and planar Couette flow. To date, the only way of simulating mixed flow using nonequilibrium molecular dynamics techniques was to impose

A Flexible, Grid-Enabled Web Portal for GROMACS Molecular Dynamics Simulations

NARCIS (Netherlands)

van Dijk, Marc; Wassenaar, Tsjerk A; Bonvin, Alexandre M J J

2012-01-01

Molecular dynamics simulations are becoming a standard part of workflows in structural biology. They are used for tasks as diverse as assessing molecular flexibility, probing conformational changes, assessing the impact of mutations, or gaining information about molecular interactions. However,

A flexible, grid-enabled web portal for GROMACS molecular dynamics simulations

NARCIS (Netherlands)

van Dijk, M.; Wassenaar, T.A.; Bonvin, A.M.J.J.

2012-01-01

Molecular dynamics simulations are becoming a standard part of workflows in structural biology. They are used for tasks as diverse as assessing molecular flexibility, probing conformational changes, assessing the impact of mutations, or gaining information about molecular interactions. However,

Reaction dynamics in polyatomic molecular systems

Energy Technology Data Exchange (ETDEWEB)

Miller, W.H. [Lawrence Berkeley Laboratory, CA (United States)

1993-12-01

The goal of this program is the development of theoretical methods and models for describing the dynamics of chemical reactions, with specific interest for application to polyatomic molecular systems of special interest and relevance. There is interest in developing the most rigorous possible theoretical approaches and also in more approximate treatments that are more readily applicable to complex systems.

Energy conservation in molecular dynamics simulations of classical systems

DEFF Research Database (Denmark)

Toxværd, Søren; Heilmann, Ole; Dyre, J. C.

2012-01-01

Classical Newtonian dynamics is analytic and the energy of an isolated system is conserved. The energy of such a system, obtained by the discrete “Verlet” algorithm commonly used in molecular dynamics simulations, fluctuates but is conserved in the mean. This is explained by the existence...

Implementation of surface hopping molecular dynamics using semiempirical methods

International Nuclear Information System (INIS)

Fabiano, E.; Keal, T.W.; Thiel, W.

2008-01-01

A molecular dynamics driver and surface hopping algorithm for nonadiabatic dynamics has been implemented in a development version of the MNDO semiempirical electronic structure package. The required energies, gradients and nonadiabatic couplings are efficiently evaluated on the fly using semiempirical configuration interaction methods. The choice of algorithms for the time evolution of the nuclear motion and quantum amplitudes is discussed, and different schemes for the computation of nonadiabatic couplings are analysed. The importance of molecular orbital tracking and electronic state following is underlined in the context of configuration interaction calculations. The method is applied to three case studies (ethylene, methaniminium ion, and methanimine) using the orthogonalization corrected OM2 Hamiltonian. In all three cases decay times and dynamics paths similar to high-level ab initio results are obtained

Ab Initio molecular dynamics with excited electrons

NARCIS (Netherlands)

Alavi, A.; Kohanoff, J.; Parrinello, M.; Frenkel, D.

1994-01-01

A method to do ab initio molecular dynamics suitable for metallic and electronically hot systems is described. It is based on a density functional which is costationary with the finite-temperature functional of Mermin, with state being included with possibly fractional occupation numbers.

Co-Simulation Control of Robot Arm Dynamics in ADAMS and MATLAB

OpenAIRE

Luo Haitao; Liu Yuwang; Chen Zhengcang; Leng Yuquan

2013-01-01

The main objective of this study is how to quickly establish the virtual prototyping model of robot arm system and effectively solve trajectory tracking control for a given signal. Taking the 2-DOF robot arm as an example, a co-simulation control method is introduced to research multi-body dynamics. Using Newton-Euler and Lagrange method, respectively establish the dynamics model of robot arm and verify the correctness of equations. Firstly, the physical model of robot arm was built by PROE a...

Molecular dynamics coupled with a virtual system for effective conformational sampling.

Science.gov (United States)

Hayami, Tomonori; Kasahara, Kota; Nakamura, Haruki; Higo, Junichi

2018-07-15

An enhanced conformational sampling method is proposed: virtual-system coupled canonical molecular dynamics (VcMD). Although VcMD enhances sampling along a reaction coordinate, this method is free from estimation of a canonical distribution function along the reaction coordinate. This method introduces a virtual system that does not necessarily obey a physical law. To enhance sampling the virtual system couples with a molecular system to be studied. Resultant snapshots produce a canonical ensemble. This method was applied to a system consisting of two short peptides in an explicit solvent. Conventional molecular dynamics simulation, which is ten times longer than VcMD, was performed along with adaptive umbrella sampling. Free-energy landscapes computed from the three simulations mutually converged well. The VcMD provided quicker association/dissociation motions of peptides than the conventional molecular dynamics did. The VcMD method is applicable to various complicated systems because of its methodological simplicity. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Molecular packing in 1-hexanol-DMPC bilayers studied by molecular dynamics simulation

DEFF Research Database (Denmark)

Pedersen, U.R.; Peters, Günther H.j.; Westh, P.

2007-01-01

The structure and molecular packing density of a “mismatched” solute, 1-hexanol, in lipid membranes of dimyristoyl phosphatidylcholine (DMPC) was studied by molecular dynamics simulations. We found that the average location and orientation of the hexanol molecules matched earlier experimental data...... on comparable systems. The local density or molecular packing in DMPC–hexanol was elucidated through the average Voronoi volumes of all heavy (non-hydrogen) atoms. Analogous analysis was conducted on trajectories from simulations of pure 1-hexanol and pure (hydrated) DMPC bilayers. The results suggested...... of the alcohol upon partitioning and an even stronger loosening in the packing of the lipid. Furthermore, analysis of Voronoi volumes along the membrane normal identifies a distinctive depth dependence of the changes in molecular packing. The outer (interfacial) part of the lipid acyl chains (up to C8...

Multi-body simulation of a canine hind limb: model development, experimental validation and calculation of ground reaction forces

Directory of Open Access Journals (Sweden)

Wefstaedt Patrick

2009-11-01

Full Text Available Abstract Background Among other causes the long-term result of hip prostheses in dogs is determined by aseptic loosening. A prevention of prosthesis complications can be achieved by an optimization of the tribological system which finally results in improved implant duration. In this context a computerized model for the calculation of hip joint loadings during different motions would be of benefit. In a first step in the development of such an inverse dynamic multi-body simulation (MBS- model we here present the setup of a canine hind limb model applicable for the calculation of ground reaction forces. Methods The anatomical geometries of the MBS-model have been established using computer tomography- (CT- and magnetic resonance imaging- (MRI- data. The CT-data were collected from the pelvis, femora, tibiae and pads of a mixed-breed adult dog. Geometric information about 22 muscles of the pelvic extremity of 4 mixed-breed adult dogs was determined using MRI. Kinematic and kinetic data obtained by motion analysis of a clinically healthy dog during a gait cycle (1 m/s on an instrumented treadmill were used to drive the model in the multi-body simulation. Results and Discussion As a result the vertical ground reaction forces (z-direction calculated by the MBS-system show a maximum deviation of 1.75%BW for the left and 4.65%BW for the right hind limb from the treadmill measurements. The calculated peak ground reaction forces in z- and y-direction were found to be comparable to the treadmill measurements, whereas the curve characteristics of the forces in y-direction were not in complete alignment. Conclusion In conclusion, it could be demonstrated that the developed MBS-model is suitable for simulating ground reaction forces of dogs during walking. In forthcoming investigations the model will be developed further for the calculation of forces and moments acting on the hip joint during different movements, which can be of help in context with the in

Nanomaterials under extreme environments: A study of structural and dynamic properties using reactive molecular dynamics simulations

Science.gov (United States)

Shekhar, Adarsh

Nanotechnology is becoming increasingly important with the continuing advances in experimental techniques. As researchers around the world are trying to expand the current understanding of the behavior of materials at the atomistic scale, the limited resolution of equipment, both in terms of time and space, act as roadblocks to a comprehensive study. Numerical methods, in general and molecular dynamics, in particular act as able compliment to the experiments in our quest for understanding material behavior. In this research work, large scale molecular dynamics simulations to gain insight into the mechano-chemical behavior under extreme conditions of a variety of systems with many real world applications. The body of this work is divided into three parts, each covering a particular system: 1) Aggregates of aluminum nanoparticles are good solid fuel due to high flame propagation rates. Multi-million atom molecular dynamics simulations reveal the mechanism underlying higher reaction rate in a chain of aluminum nanoparticles as compared to an isolated nanoparticle. This is due to the penetration of hot atoms from reacting nanoparticles to an adjacent, unreacted nanoparticle, which brings in external heat and initiates exothermic oxidation reactions. 2) Cavitation bubbles readily occur in fluids subjected to rapid changes in pressure. We use billion-atom reactive molecular dynamics simulations on a 163,840-processor BlueGene/P supercomputer to investigate chemical and mechanical damages caused by shock-induced collapse of nanobubbles in water near amorphous silica. Collapse of an empty nanobubble generates high-speed nanojet, resulting in the formation of a pit on the surface. The pit contains a large number of silanol groups and its volume is found to be directly proportional to the volume of the nanobubble. The gas-filled bubbles undergo partial collapse and consequently the damage on the silica surface is mitigated. 3) The structure and dynamics of water confined in

Gas-Phase Molecular Dynamics: Theoretical Studies In Spectroscopy and Chemical Dynamics

Energy Technology Data Exchange (ETDEWEB)

Yu H. G.; Muckerman, J.T.

2012-05-29

The main goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods, and extends them to understand some important properties of materials in condensed phases and interstellar medium as well as in combustion environments.

Molecular dynamics simulation of self-diffusion coefficients for liquid metals

International Nuclear Information System (INIS)

Ju Yuan-Yuan; Zhang Qing-Ming; Gong Zi-Zheng; Ji Guang-Fu

2013-01-01

The temperature-dependent coefficients of self-diffusion for liquid metals are simulated by molecular dynamics methods based on the embedded-atom-method (EAM) potential function. The simulated results show that a good inverse linear relation exists between the natural logarithm of self-diffusion coefficients and temperature, though the results in the literature vary somewhat, due to the employment of different potential functions. The estimated activation energy of liquid metals obtained by fitting the Arrhenius formula is close to the experimental data. The temperature-dependent shear-viscosities obtained from the Stokes—Einstein relation in conjunction with the results of molecular dynamics simulation are generally consistent with other values in the literature. (atomic and molecular physics)

Molecular mechanism of allosteric communication in Hsp70 revealed by molecular dynamics simulations.

Directory of Open Access Journals (Sweden)

Federica Chiappori

Full Text Available Investigating ligand-regulated allosteric coupling between protein domains is fundamental to understand cell-life regulation. The Hsp70 family of chaperones represents an example of proteins in which ATP binding and hydrolysis at the Nucleotide Binding Domain (NBD modulate substrate recognition at the Substrate Binding Domain (SBD. Herein, a comparative analysis of an allosteric (Hsp70-DnaK and a non-allosteric structural homolog (Hsp110-Sse1 of the Hsp70 family is carried out through molecular dynamics simulations, starting from different conformations and ligand-states. Analysis of ligand-dependent modulation of internal fluctuations and local deformation patterns highlights the structural and dynamical changes occurring at residue level upon ATP-ADP exchange, which are connected to the conformational transition between closed and open structures. By identifying the dynamically responsive protein regions and specific cross-domain hydrogen-bonding patterns that differentiate Hsp70 from Hsp110 as a function of the nucleotide, we propose a molecular mechanism for the allosteric signal propagation of the ATP-encoded conformational signal.

Catalysis and communication in dynamic molecular networks

NARCIS (Netherlands)

Fanlo Virgos, Hugo

2015-01-01

The interactions of a Dynamic Combinatorial Library (DCL) of molecules with specific targets leads to composition changes of the library which can reveal potential guests and / or catalysts. In this thesis some chemical systems have been proposed to achieve a certain level of molecular complexity

Molecular dynamics study of atomic displacements in disordered solid alloys

Science.gov (United States)

Puzyrev, Yevgeniy S.

The effects of atomic displacements on the energetics of alloys plays important role in the determining the properties of alloys. We studied the atomic displacements in disordered solid alloys using molecular dynamics and Monte-Carlo methods. The diffuse scattering of pure materials, copper, gold, nickel, and palladium was calculated. The experimental data for pure Cu was obtained from diffuse scattering intensity of synchrotron x-ray radiation. The comparison showed the advantages of molecular dynamics method for calculating the atomic displacements in solid alloys. The individual nearest neighbor separations were calculated for Cu 50Au50 alloy and compared to the result of XAFS experiment. The molecular dynamics method provided theoretical predictions of nearest neighbor pair separations in other binary alloys, Cu-Pd and Cu-Al for wide range of the concentrations. We also experimentally recovered the diffuse scattering maps for the Cu47.3Au52.7 and Cu85.2Al14.8 alloy.

Bridging the gap between molecular dynamics simulations and phase-field modelling: dynamics of a [NixZr1-x]liquid-Zrcrystal solidification front

International Nuclear Information System (INIS)

Danilov, Denis; Nestler, Britta; Guerdane, Mohammed; Teichler, Helmar

2009-01-01

Results are presented from phase-field modelling and molecular dynamics simulations concerning the relaxation dynamics in a finite-temperature two-phase crystal-liquid sample subjected to an abrupt temperature drop. Relaxation takes place by propagation of the solidification front under formation of a spatially varying concentration profile in the melt. The molecular dynamics simulations are carried out with an interatomic model appropriate for the NiZr alloy system and provide the thermophysical data required for setting up the phase-field simulations. Regarding the concentration profile and velocity of the solidification front, best agreement between the phase-field model and molecular dynamics simulation is obtained when increasing the apparent diffusion coefficients in the phase-field treatment by a factor of four against their molecular dynamics estimates.

Visualizing functional motions of membrane transporters with molecular dynamics simulations.

Science.gov (United States)

Shaikh, Saher A; Li, Jing; Enkavi, Giray; Wen, Po-Chao; Huang, Zhijian; Tajkhorshid, Emad

2013-01-29

Computational modeling and molecular simulation techniques have become an integral part of modern molecular research. Various areas of molecular sciences continue to benefit from, indeed rely on, the unparalleled spatial and temporal resolutions offered by these technologies, to provide a more complete picture of the molecular problems at hand. Because of the continuous development of more efficient algorithms harvesting ever-expanding computational resources, and the emergence of more advanced and novel theories and methodologies, the scope of computational studies has expanded significantly over the past decade, now including much larger molecular systems and far more complex molecular phenomena. Among the various computer modeling techniques, the application of molecular dynamics (MD) simulation and related techniques has particularly drawn attention in biomolecular research, because of the ability of the method to describe the dynamical nature of the molecular systems and thereby to provide a more realistic representation, which is often needed for understanding fundamental molecular properties. The method has proven to be remarkably successful in capturing molecular events and structural transitions highly relevant to the function and/or physicochemical properties of biomolecular systems. Herein, after a brief introduction to the method of MD, we use a number of membrane transport proteins studied in our laboratory as examples to showcase the scope and applicability of the method and its power in characterizing molecular motions of various magnitudes and time scales that are involved in the function of this important class of membrane proteins.

Laser Controlled Molecular Orientation Dynamics

International Nuclear Information System (INIS)

Atabek, O.

2004-01-01

Molecular orientation is a challenging control issue covering a wide range of applications from reactive collisions, high order harmonic generation, surface processing and catalysis, to nanotechnologies. The laser control scenario rests on the following three steps: (i) depict some basic mechanisms producing dynamical orientation; (ii) use them both as computational and interpretative tools in optimal control schemes involving genetic algorithms; (iii) apply what is learnt from optimal control to improve the basic mechanisms. The existence of a target molecular rotational state combining the advantages of efficient and post-pulse long duration orientation is shown. A strategy is developed for reaching such a target in terms of a train of successive short laser pulses applied at predicted time intervals. Each individual pulse imparts a kick to the molecule which orients. Transposition of such strategies to generic systems is now under investigation

Molecular potentials and relaxation dynamics

International Nuclear Information System (INIS)

Karo, A.M.

1981-01-01

The use of empirical pseudopotentials, in evaluating interatomic potentials, provides an inexpensive and convenient method for obtaining highly accurate potential curves and permits the modeling of core-valence correlation, and the inclusion of relativistic effects when these are significant. Recent calculations of the X 1 Σ + and a 3 Σ + states of LiH, NaH, KH, RbH, and CsH and the X 2 Σ + states of their anions are discussed. Pseudopotentials, including core polarization terms, have been used to replace the core electrons, and this has been coupled with the development of compact, higly-optimized basis sets for the corresponding one- and two-electron atoms. Comparisons of the neutral potential curves with experiment and other ab initio calculations show good agreement (within 1000 cm -1 over most of the potential curves) with the difference curves being considerably more accurate. In the method of computer molecular dynamics, the force acting on each particle is the resultant of all interactions with other atoms in the neighborhood and is obtained as the derivative of an effective many-body potential. Exploiting the pseudopotential approach, in obtaining the appropriate potentials may be very fruitful in the future. In the molecular dynamics example considered here, the conventional sum-of-pairwise-interatomic-potentials (SPP) approximation is used with the potentials derived either from experimental spectroscopic data or from Hartree-Fock calculations. The problem is the collisional de-excitation of vibrationally excited molecular hydrogen at an Fe surface. The calculations have been carried out for an initial vibrotational state v = 8, J = 1 and a translational temperature corresponding to a gas temperature of 500 0 K. Different angles of approach and different initial random impact points on the surface have been selected. For any given collision with the wall, the molecule may pick up or lose vibrotatonal and translational energy

Molecular dynamics simulations of solutions at constant chemical potential

Science.gov (United States)

Perego, C.; Salvalaglio, M.; Parrinello, M.

2015-04-01

Molecular dynamics studies of chemical processes in solution are of great value in a wide spectrum of applications, which range from nano-technology to pharmaceutical chemistry. However, these calculations are affected by severe finite-size effects, such as the solution being depleted as the chemical process proceeds, which influence the outcome of the simulations. To overcome these limitations, one must allow the system to exchange molecules with a macroscopic reservoir, thus sampling a grand-canonical ensemble. Despite the fact that different remedies have been proposed, this still represents a key challenge in molecular simulations. In the present work, we propose the Constant Chemical Potential Molecular Dynamics (CμMD) method, which introduces an external force that controls the environment of the chemical process of interest. This external force, drawing molecules from a finite reservoir, maintains the chemical potential constant in the region where the process takes place. We have applied the CμMD method to the paradigmatic case of urea crystallization in aqueous solution. As a result, we have been able to study crystal growth dynamics under constant supersaturation conditions and to extract growth rates and free-energy barriers.

A Non-smooth Newton Method for Multibody Dynamics

International Nuclear Information System (INIS)

Erleben, K.; Ortiz, R.

2008-01-01

In this paper we deal with the simulation of rigid bodies. Rigid body dynamics have become very important for simulating rigid body motion in interactive applications, such as computer games or virtual reality. We present a novel way of computing contact forces using a Newton method. The contact problem is reformulated as a system of non-linear and non-smooth equations, and we solve this system using a non-smooth version of Newton's method. One of the main contribution of this paper is the reformulation of the complementarity problems, used to model impacts, as a system of equations that can be solved using traditional methods.

The 2011 Dynamics of Molecular Collisions Conference

Energy Technology Data Exchange (ETDEWEB)

Nesbitt, David J. [JILA, NIST

2011-07-11

The Dynamics of Molecular Collisions Conference focuses on all aspects of molecular collisions--experimental & theoretical studies of elastic, inelastic, & reactive encounters involving atoms, molecules, ions, clusters, & surfaces--as well as half collisions--photodissociation, photo-induced reaction, & photodesorption. The scientific program for the meeting in 2011 included exciting advances in both the core & multidisciplinary forefronts of the study of molecular collision processes. Following the format of the 2009 meeting, we also invited sessions in special topics that involve interfacial dynamics, novel emerging spectroscopies, chemical dynamics in atmospheric, combustion & interstellar environments, as well as a session devoted to theoretical & experimental advances in ultracold molecular samples. Researchers working inside & outside the traditional core topics of the meeting are encouraged to join the conference. We invite contributions of work that seeks understanding of how inter & intra-molecular forces determine the dynamics of the phenomena under study. In addition to invited oral sessions & contributed poster sessions, the scientific program included a formal session consisting of five contributed talks selected from the submitted poster abstracts. The DMC has distinguished itself by having the Herschbach Medal Symposium as part of the meeting format. This tradition of the Herschbach Medal was first started in the 2007 meeting chaired by David Chandler, based on a generous donation of funds & artwork design by Professor Dudley Herschbach himself. There are two such awards made, one for experimental & one for theoretical contributions to the field of Molecular Collision Dynamics, broadly defined. The symposium is always held on the last night of the meeting & has the awardees are asked to deliver an invited lecture on their work. The 2011 Herschbach Medal was dedicated to the contributions of two long standing leaders in Chemical Physics, Professor

Towards the molecular bases of polymerase dynamics

International Nuclear Information System (INIS)

Chela Flores, J.

1991-03-01

One aspect of the strong relationship that is known to exist between the processes of DNA replication and transcription is manifest in the coupling of the rates of movement of the replication fork (r f ) and RNA polymerase (r t ). We address two issues concerning the largely unexplored area of polymerase dynamics: (i) The validity of an approximate kinematic formula linking r f and r t suggested by experiments in which transcription is initiated in some prokaryotes with the antibiotic streptolydigin, and (ii) What are the molecular bases of the kinematic formula? An analysis of the available data suggests possible molecular bases for polymerase dynamics. In particular, we are led to a hypothesis: In active chromatin r t may depend on the length (λ t ) of the transcript of the primary messenger RNA (pre-mRNA). This new effect is subject to experimental verification. We discuss possible experiments that may be performed in order to test this prediction. (author). Refs, 6 tabs

Dynamical quenching of tunneling in molecular magnets

International Nuclear Information System (INIS)

José Santander, María; Nunez, Alvaro S.; Roldán-Molina, A.; Troncoso, Roberto E.

2015-01-01

It is shown that a single molecular magnet placed in a rapidly oscillating magnetic field displays the phenomenon of quenching of tunneling processes. The results open a way to manipulate the quantum states of molecular magnets by means of radiation in the terahertz range. Our analysis separates the time evolution into slow and fast components thereby obtaining an effective theory for the slow dynamics. This effective theory presents quenching of the tunnel effect, in particular, stands out its difference with the so-called coherent destruction of tunneling. We support our prediction with numerical evidence based on an exact solution of Schrödinger's equation. - Highlights: • Single molecular magnets under rapidly oscillating magnetic fields is studied. • It is shown that this system displays the quenching of tunneling processes. • Our findings provide a control of quantum molecular magnets via terahertz radiation

Dynamical quenching of tunneling in molecular magnets

Energy Technology Data Exchange (ETDEWEB)

José Santander, María, E-mail: maria.jose.noemi@gmail.com [Recursos Educativos Quántica, Santiago (Chile); Departamento de Física, Universidad de Santiago de Chile and CEDENNA, Avda. Ecuador 3493, Santiago (Chile); Nunez, Alvaro S., E-mail: alnunez@dfi.uchile.cl [Departamento de Física, Facultad de Ciencias Físicas y Matemáticas, Universidad de Chile, Casilla 487-3, Santiago (Chile); Roldán-Molina, A. [Instituto de Física, Pontificia Universidad Católica de Valparaíso, Avenida Universidad 330, Curauma, Valparaíso (Chile); Troncoso, Roberto E., E-mail: r.troncoso.c@gmail.com [Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago 9170124 (Chile); Departamento de Física, Universidad Técnica Federico Santa María, Avenida España 1680, Valparaíso (Chile)

2015-12-15

It is shown that a single molecular magnet placed in a rapidly oscillating magnetic field displays the phenomenon of quenching of tunneling processes. The results open a way to manipulate the quantum states of molecular magnets by means of radiation in the terahertz range. Our analysis separates the time evolution into slow and fast components thereby obtaining an effective theory for the slow dynamics. This effective theory presents quenching of the tunnel effect, in particular, stands out its difference with the so-called coherent destruction of tunneling. We support our prediction with numerical evidence based on an exact solution of Schrödinger's equation. - Highlights: • Single molecular magnets under rapidly oscillating magnetic fields is studied. • It is shown that this system displays the quenching of tunneling processes. • Our findings provide a control of quantum molecular magnets via terahertz radiation.

A stochastic phase-field model determined from molecular dynamics

KAUST Repository

von Schwerin, Erik

2010-03-17

The dynamics of dendritic growth of a crystal in an undercooled melt is determined by macroscopic diffusion-convection of heat and by capillary forces acting on the nanometer scale of the solid-liquid interface width. Its modelling is useful for instance in processing techniques based on casting. The phase-field method is widely used to study evolution of such microstructural phase transformations on a continuum level; it couples the energy equation to a phenomenological Allen-Cahn/Ginzburg-Landau equation modelling the dynamics of an order parameter determining the solid and liquid phases, including also stochastic fluctuations to obtain the qualitatively correct result of dendritic side branching. This work presents a method to determine stochastic phase-field models from atomistic formulations by coarse-graining molecular dynamics. It has three steps: (1) a precise quantitative atomistic definition of the phase-field variable, based on the local potential energy; (2) derivation of its coarse-grained dynamics model, from microscopic Smoluchowski molecular dynamics (that is Brownian or over damped Langevin dynamics); and (3) numerical computation of the coarse-grained model functions. The coarse-grained model approximates Gibbs ensemble averages of the atomistic phase-field, by choosing coarse-grained drift and diffusion functions that minimize the approximation error of observables in this ensemble average. © EDP Sciences, SMAI, 2010.

A stochastic phase-field model determined from molecular dynamics

KAUST Repository

von Schwerin, Erik; Szepessy, Anders

2010-01-01

The dynamics of dendritic growth of a crystal in an undercooled melt is determined by macroscopic diffusion-convection of heat and by capillary forces acting on the nanometer scale of the solid-liquid interface width. Its modelling is useful for instance in processing techniques based on casting. The phase-field method is widely used to study evolution of such microstructural phase transformations on a continuum level; it couples the energy equation to a phenomenological Allen-Cahn/Ginzburg-Landau equation modelling the dynamics of an order parameter determining the solid and liquid phases, including also stochastic fluctuations to obtain the qualitatively correct result of dendritic side branching. This work presents a method to determine stochastic phase-field models from atomistic formulations by coarse-graining molecular dynamics. It has three steps: (1) a precise quantitative atomistic definition of the phase-field variable, based on the local potential energy; (2) derivation of its coarse-grained dynamics model, from microscopic Smoluchowski molecular dynamics (that is Brownian or over damped Langevin dynamics); and (3) numerical computation of the coarse-grained model functions. The coarse-grained model approximates Gibbs ensemble averages of the atomistic phase-field, by choosing coarse-grained drift and diffusion functions that minimize the approximation error of observables in this ensemble average. © EDP Sciences, SMAI, 2010.

Nanopore wall-liquid interaction under scope of molecular dynamics study: Review

Science.gov (United States)

Tsukanov, A. A.; Psakhie, S. G.

2017-12-01

The present review is devoted to the analysis of recent molecular dynamics based on the numerical studies of molecular aspects of solid-fluid interaction in nanoscale channels. Nanopore wall-liquid interaction plays the crucial role in such processes as gas separation, water desalination, liquids decontamination, hydrocarbons and water transport in nano-fractured geological formations. Molecular dynamics simulation is one of the most suitable tools to study molecular level effects occurred in such multicomponent systems. The nanopores are classified by their geometry to four groups: nanopore in nanosheet, nanotube-like pore, slit-shaped nanopore and soft-matter nanopore. The review is focused on the functionalized nanopores in boron nitride nanosheets as novel selective membranes and on the slit-shaped nanopores formed by minerals.

Field theoretic approach to dynamical orbital localization in ab initio molecular dynamics

International Nuclear Information System (INIS)

Thomas, Jordan W.; Iftimie, Radu; Tuckerman, Mark E.

2004-01-01

Techniques from gauge-field theory are employed to derive an alternative formulation of the Car-Parrinello ab initio molecular-dynamics method that allows maximally localized Wannier orbitals to be generated dynamically as the calculation proceeds. In particular, the Car-Parrinello Lagrangian is mapped onto an SU(n) non-Abelian gauge-field theory and the fictitious kinetic energy in the Car-Parrinello Lagrangian is modified to yield a fully gauge-invariant form. The Dirac gauge-fixing method is then employed to derive a set of equations of motion that automatically maintain orbital locality by restricting the orbitals to remain in the 'Wannier gauge'. An approximate algorithm for integrating the equations of motion that is stable and maintains orbital locality is then developed based on the exact equations of motion. It is shown in a realistic application (64 water molecules plus one hydrogen-chloride molecule in a periodic box) that orbital locality can be maintained with only a modest increase in CPU time. The ability to keep orbitals localized in an ab initio molecular-dynamics calculation is a crucial ingredient in the development of emerging linear scaling approaches

The use of molecular dynamics for the thermodynamic properties of simple and transition metals

International Nuclear Information System (INIS)

Straub, G.K.

1987-04-01

The technique of computer simulation of the molecular dynamics in metallic systems to calculate thermodynamic properties is discussed. The nature of a metal as determined by its electronic structure is used to determine the total adiabatic potential. The effective screened ion-ion interaction can then be used in a molecular dynamics simulation. The method for the construction of a molecular dynamics ensemble, its relation to the canonical ensemble, and the definition of thermodynamic functions from the Helmholtz free energy is given. The method for the analysis of the molecular dynamics results from quasiharmonic lattice dynamics and the decomposition in terms of harmonic and anharmonic contributions is given for solids. For fluid phase metals, procedures for calculating the thermodynamics and determining the constant of entropy are presented. The solid-fluid phase boundary as a function of pressure and temperature is determined using the results of molecular dynamics. Throughout, examples and results for metallic sodium are used. The treatment of the transition metal electronic d-states in terms of an effective pair-wise interaction is also discussed and the phonon dispersion curves of Al, Ni, and Cu are calculated

Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene

Energy Technology Data Exchange (ETDEWEB)

Cawkwell, M. J., E-mail: cawkwell@lanl.gov; Niklasson, Anders M. N. [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Dattelbaum, Dana M. [Weapons Experiments Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

2015-02-14

The initial chemical events that occur during the shock compression of liquid phenylacetylene have been investigated using self-consistent tight binding molecular dynamics simulations. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism enabled us to compute microcanonical trajectories with precise conservation of the total energy. Our simulations revealed that the first density-increasing step under shock compression arises from the polymerization of phenylacetylene molecules at the acetylene moiety. The application of electronic structure-based molecular dynamics with long-term conservation of the total energy enabled us to identify electronic signatures of reactivity via monitoring changes in the HOMO-LUMO gap, and to capture directly adiabatic shock heating, transient non-equilibrium states, and changes in temperature arising from exothermic chemistry in classical molecular dynamics trajectories.

Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene.

Science.gov (United States)

Cawkwell, M J; Niklasson, Anders M N; Dattelbaum, Dana M

2015-02-14

The initial chemical events that occur during the shock compression of liquid phenylacetylene have been investigated using self-consistent tight binding molecular dynamics simulations. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism enabled us to compute microcanonical trajectories with precise conservation of the total energy. Our simulations revealed that the first density-increasing step under shock compression arises from the polymerization of phenylacetylene molecules at the acetylene moiety. The application of electronic structure-based molecular dynamics with long-term conservation of the total energy enabled us to identify electronic signatures of reactivity via monitoring changes in the HOMO-LUMO gap, and to capture directly adiabatic shock heating, transient non-equilibrium states, and changes in temperature arising from exothermic chemistry in classical molecular dynamics trajectories.

A MOLECULAR-DYNAMICS STUDY OF LECITHIN MONOLAYERS

NARCIS (Netherlands)

AHLSTROM, P; BERENDSEN, HJC

1993-01-01

Two monolayers of didecanoyllecithin at the air-water interface have been studied using molecular dynamics simulations. The model system consisted of two monolayers of 42 lecithin molecules each separated by a roughly 4 nm thick slab of SPC water. The area per lecithin molecule was 0.78 nm(2)

Correlations and symmetry of interactions influence collective dynamics of molecular motors

International Nuclear Information System (INIS)

Celis-Garza, Daniel; Teimouri, Hamid; Kolomeisky, Anatoly B

2015-01-01

Enzymatic molecules that actively support many cellular processes, including transport, cell division and cell motility, are known as motor proteins or molecular motors. Experimental studies indicate that they interact with each other and they frequently work together in large groups. To understand the mechanisms of collective behavior of motor proteins we study the effect of interactions in the transport of molecular motors along linear filaments. It is done by analyzing a recently introduced class of totally asymmetric exclusion processes that takes into account the intermolecular interactions via thermodynamically consistent approach. We develop a new theoretical method that allows us to compute analytically all dynamic properties of the system. Our analysis shows that correlations play important role in dynamics of interacting molecular motors. Surprisingly, we find that the correlations for repulsive interactions are weaker and more short-range than the correlations for the attractive interactions. In addition, it is shown that symmetry of interactions affect dynamic properties of molecular motors. The implications of these findings for motor proteins transport are discussed. Our theoretical predictions are tested by extensive Monte Carlo computer simulations. (paper)

Molecular dynamics simulation of impact test

International Nuclear Information System (INIS)

Akahoshi, Y.; Schmauder, S.; Ludwig, M.

1998-01-01

This paper describes an impact test by molecular dynamics (MD) simulation to evaluate embrittlement of bcc Fe at different temperatures. A new impact test model is developed for MD simulation. The typical fracture behaviors show transition from brittle to ductile fracture, and a history of the impact loads also demonstrates its transition. We conclude that the impact test by MD could be feasible. (orig.)

Molecular dynamics simulation of impact test

Energy Technology Data Exchange (ETDEWEB)

Akahoshi, Y. [Kyushu Inst. of Tech., Kitakyushu, Fukuoka (Japan); Schmauder, S.; Ludwig, M. [Stuttgart Univ. (Germany). Staatliche Materialpruefungsanstalt

1998-11-01

This paper describes an impact test by molecular dynamics (MD) simulation to evaluate embrittlement of bcc Fe at different temperatures. A new impact test model is developed for MD simulation. The typical fracture behaviors show transition from brittle to ductile fracture, and a history of the impact loads also demonstrates its transition. We conclude that the impact test by MD could be feasible. (orig.)

Molecular Dynamics Simulations of a Linear Nanomotor Driven by Thermophoretic Forces

DEFF Research Database (Denmark)

Zambrano, Harvey A; Walther, Jens Honore; Jaffe, Richard L.

Molecular Dynamics of a Linear Nanomotor Driven by Thermophoresis Harvey A. Zambrano1, Jens H. Walther1,2 and Richard L. Jaffe3 1Department of Mechanical Engineering, Fluid Mechanics, Technical University of Denmark, DK-2800 Lyngby, Denmark; 2Computational Science and Engineering Laboratory, ETH...... future molecular machines a complete understanding of the friction forces involved on the transport process at the molecular level have to be addressed.18 In this work we perform Molecular Dynamics (MD) simulations using the MD package FASTTUBE19 to study a molecular linear motor consisting of coaxial...... the valence forces within the CNT using Morse, harmonic angle and torsion potentials.19We include a nonbonded carbon-carbon Lennard-Jones potential to describe the vdW interaction between the carbon atoms within the double wall portion of the system. We equilibrate the system at 300K for 0.1 ns, by coupling...

Combined Molecular Dynamics Simulation-Molecular-Thermodynamic Theory Framework for Predicting Surface Tensions.

Science.gov (United States)

Sresht, Vishnu; Lewandowski, Eric P; Blankschtein, Daniel; Jusufi, Arben

2017-08-22

A molecular modeling approach is presented with a focus on quantitative predictions of the surface tension of aqueous surfactant solutions. The approach combines classical Molecular Dynamics (MD) simulations with a molecular-thermodynamic theory (MTT) [ Y. J. Nikas, S. Puvvada, D. Blankschtein, Langmuir 1992 , 8 , 2680 ]. The MD component is used to calculate thermodynamic and molecular parameters that are needed in the MTT model to determine the surface tension isotherm. The MD/MTT approach provides the important link between the surfactant bulk concentration, the experimental control parameter, and the surfactant surface concentration, the MD control parameter. We demonstrate the capability of the MD/MTT modeling approach on nonionic alkyl polyethylene glycol surfactants at the air-water interface and observe reasonable agreement of the predicted surface tensions and the experimental surface tension data over a wide range of surfactant concentrations below the critical micelle concentration. Our modeling approach can be extended to ionic surfactants and their mixtures with both ionic and nonionic surfactants at liquid-liquid interfaces.

Molecular dynamics simulation of a phospholipid membrane

NARCIS (Netherlands)

Egberts, Egbert; Marrink, Siewert-Jan; Berendsen, Herman J.C.

We present the results of molecular dynamics (MD) simulations of a phospholipid membrane in water, including full atomic detail. The goal of the simulations was twofold: first we wanted to set up a simulation system which is able to reproduce experimental results and can serve as a model membrane in

Structural, dynamic, and vibrational properties during heat transfer in Si/Ge superlattices: A Car-Parrinello molecular dynamics study

Energy Technology Data Exchange (ETDEWEB)

Ji, Pengfei; Zhang, Yuwen, E-mail: zhangyu@missouri.edu [Department of Mechanical and Aerospace Engineering, University of Missouri, Columbia, Missouri 65211 (United States); Yang, Mo [College of Energy and Power Engineering, University of Shanghai for Science and Technology, Shanghai 200093 (China)

2013-12-21

The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective.

Structural, dynamic, and vibrational properties during heat transfer in Si/Ge superlattices: A Car-Parrinello molecular dynamics study

International Nuclear Information System (INIS)

Ji, Pengfei; Zhang, Yuwen; Yang, Mo

2013-01-01

The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective

Structural, dynamic, and vibrational properties during heat transfer in Si/Ge superlattices: A Car-Parrinello molecular dynamics study

Science.gov (United States)

Ji, Pengfei; Zhang, Yuwen; Yang, Mo

2013-12-01

The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective.

Shapiro like steps reveals molecular nanomagnets’ spin dynamics

International Nuclear Information System (INIS)

Abdollahipour, Babak; Abouie, Jahanfar; Ebrahimi, Navid

2015-01-01

We present an accurate way to detect spin dynamics of a nutating molecular nanomagnet by inserting it in a tunnel Josephson junction and studying the current voltage (I-V) characteristic. The spin nutation of the molecular nanomagnet is generated by applying two circularly polarized magnetic fields. We demonstrate that modulation of the Josephson current by the nutation of the molecular nanomagnet’s spin appears as a stepwise structure like Shapiro steps in the I-V characteristic of the junction. Width and heights of these Shapiro-like steps are determined by two parameters of the spin nutation, frequency and amplitude of the nutation, which are simply tuned by the applied magnetic fields

Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer

DEFF Research Database (Denmark)

Solov'yov, Ilia A.; Korol, Andrei V.; Solov'yov, Andrey V.

-up of input files, controls the simulations, and supports the subsequent visualization and analysis of the results obtained. The book subsequently provides a systematic description of the capabilities of this universal and powerful software package within the framework of computational molecular science...... of molecular and random walk dynamics. The package allows the use of a broad variety of interatomic potentials and can, e.g., be configured to select any subset of a molecular system as rigid fragments, whenever a significant reduction in the number of dynamical degrees of freedom is required for computational...... practicalities. MBN Studio enables users to easily construct initial geometries for the molecular, liquid, crystalline, gaseous and hybrid systems that serve as input for the subsequent simulations of their physical and chemical properties using MBN Explorer. Despite its universality, the computational...

Extended Lagrangian formulation of charge-constrained tight-binding molecular dynamics.

Science.gov (United States)

Cawkwell, M J; Coe, J D; Yadav, S K; Liu, X-Y; Niklasson, A M N

2015-06-09

The extended Lagrangian Born-Oppenheimer molecular dynamics formalism [Niklasson, Phys. Rev. Lett., 2008, 100, 123004] has been applied to a tight-binding model under the constraint of local charge neutrality to yield microcanonical trajectories with both precise, long-term energy conservation and a reduced number of self-consistent field optimizations at each time step. The extended Lagrangian molecular dynamics formalism restores time reversal symmetry in the propagation of the electronic degrees of freedom, and it enables the efficient and accurate self-consistent optimization of the chemical potential and atomwise potential energy shifts in the on-site elements of the tight-binding Hamiltonian that are required when enforcing local charge neutrality. These capabilities are illustrated with microcanonical molecular dynamics simulations of a small metallic cluster using an sd-valent tight-binding model for titanium. The effects of weak dissipation on the propagation of the auxiliary degrees of freedom for the chemical potential and on-site Hamiltonian matrix elements that is used to counteract the accumulation of numerical noise during trajectories was also investigated.

Electron-nuclear corellations for photoinduced dynamics in molecular dimers

Science.gov (United States)

Kilin, Dmitri S.; Pereversev, Yuryi V.; Prezhdo, Oleg V.

2003-03-01

Ultrafast photoinduced dynamics of electronic excitation in molecular dimers is drastically affected by dynamic reorganization of of inter- and intra- molecular nuclear configuration modelled by quantized nuclear degree of freedom [1]. The dynamics of the electronic population and nuclear coherence is analyzed with help of both numerical solution of the chain of coupled differential equations for mean coordinate, population inversion, electronic-vibrational correlation etc.[2] and by propagating the Gaussian wavepackets in relevant adiabatic potentials. Intriguing results were obtained in the approximation of small energy difference and small change of nuclear equilibrium configuration for excited electronic states. In the limiting case of resonance between electronic states energy difference and frequency of the nuclear mode these results have been justified by comparison to exactly solvable Jaynes-Cummings model. It has been found that the photoinduced processes in dimer are arranged according to their time scales:(i) fast scale of nuclear motion,(ii) intermediate scale of dynamical redistribution of electronic population between excited states as well as growth and dynamics of electronic -nuclear correlation,(iii) slow scale of electronic population approaching to the quasiequilibrium distribution, decay of electronic-nuclear correlation, and diminishing the amplitude of mean coordinate oscillations, accompanied by essential growth of the nuclear coordinate dispersion associated with the overall nuclear wavepacket width. Demonstrated quantum-relaxational features of photoinduced vibronic dinamical processess in molecular dimers are obtained by simple method, applicable to large biological systems with many degrees of freedom. [1] J. A. Cina, D. S. Kilin, T. S. Humble, J. Chem. Phys. (2003) in press. [2] O. V. Prezhdo, J. Chem. Phys. 117, 2995 (2002).

Vectorization, parallelization and implementation of Quantum molecular dynamics codes (QQQF, MONTEV)

Energy Technology Data Exchange (ETDEWEB)

Kato, Kaori [High Energy Accelerator Research Organization, Tsukuba, Ibaraki (Japan); Kunugi, Tomoaki; Kotake, Susumu; Shibahara, Masahiko

1998-03-01

This report describes parallelization, vectorization and implementation for two simulation codes, Quantum molecular dynamics simulation code QQQF and Photon montecalro molecular dynamics simulation code MONTEV, that have been developed for the analysis of the thermalization of photon energies in the molecule or materials. QQQF has been vectorized and parallelized on Fujitsu VPP and has been implemented from VPP to Intel Paragon XP/S and parallelized. MONTEV has been implemented from VPP to Paragon and parallelized. (author)

Weak decays of doubly heavy baryons. Multi-body decay channels

Energy Technology Data Exchange (ETDEWEB)

Shi, Yu-Ji; Wang, Wei; Xing, Ye; Xu, Ji [Shanghai Jiao Tong University, INPAC, Shanghai Key Laboratory for Particle Physics and Cosmology, MOE Key Laboratory for Particle Physics, Astrophysics and Cosmology, School of Physics and Astronomy, Shanghai (China)

2018-01-15

The newly-discovered Ξ{sub cc}{sup ++} decays into the Λ{sub c}{sup +}K{sup -}π{sup +}π{sup +}, but the experimental data has indicated that this decay is not saturated by any two-body intermediate state. In this work, we analyze the multi-body weak decays of doubly heavy baryons Ξ{sub cc}, Ω{sub cc}, Ξ{sub bc}, Ω{sub bc}, Ξ{sub bb} and Ω{sub bb}, in particular the three-body nonleptonic decays and four-body semileptonic decays. We classify various decay modes according to the quark-level transitions and present an estimate of the typical branching fractions for a few golden decay channels. Decay amplitudes are then parametrized in terms of a few SU(3) irreducible amplitudes. With these amplitudes, we find a number of relations for decay widths, which can be examined in future. (orig.)

Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.

Science.gov (United States)

Sumner, Isaiah; Iyengar, Srinivasan S

2007-10-18

We have introduced a computational methodology to study vibrational spectroscopy in clusters inclusive of critical nuclear quantum effects. This approach is based on the recently developed quantum wavepacket ab initio molecular dynamics method that combines quantum wavepacket dynamics with ab initio molecular dynamics. The computational efficiency of the dynamical procedure is drastically improved (by several orders of magnitude) through the utilization of wavelet-based techniques combined with the previously introduced time-dependent deterministic sampling procedure measure to achieve stable, picosecond length, quantum-classical dynamics of electrons and nuclei in clusters. The dynamical information is employed to construct a novel cumulative flux/velocity correlation function, where the wavepacket flux from the quantized particle is combined with classical nuclear velocities to obtain the vibrational density of states. The approach is demonstrated by computing the vibrational density of states of [Cl-H-Cl]-, inclusive of critical quantum nuclear effects, and our results are in good agreement with experiment. A general hierarchical procedure is also provided, based on electronic structure harmonic frequencies, classical ab initio molecular dynamics, computation of nuclear quantum-mechanical eigenstates, and employing quantum wavepacket ab initio dynamics to understand vibrational spectroscopy in hydrogen-bonded clusters that display large degrees of anharmonicities.

DYNAMIC SURFACE BOUNDARY-CONDITIONS - A SIMPLE BOUNDARY MODEL FOR MOLECULAR-DYNAMICS SIMULATIONS

NARCIS (Netherlands)

JUFFER, AH; BERENDSEN, HJC

1993-01-01

A simple model for the treatment of boundaries in molecular dynamics simulations is presented. The method involves the positioning of boundary atoms on a surface that surrounds a system of interest. The boundary atoms interact with the inner region and represent the effect of atoms outside the

Molecular dynamics simulations and quantum chemical calculations ...

African Journals Online (AJOL)

Molecular dynamic simulation results indicate that the imidazoline derivative molecules uses the imidazoline ring to effectively adsorb on the surface of iron, with the alkyl hydrophobic tail forming an n shape (canopy like covering) at geometry optimization and at 353 K. The n shape canopy like covering to a large extent may ...

Molecular dynamics simulations from putative transition states of alpha-spectrin SH3 domain

NARCIS (Netherlands)

Periole, Xavier; Vendruscolo, Michele; Mark, Alan E.

2007-01-01

A series of molecular dynamics simulations in explicit solvent were started from nine structural models of the transition state of the SH3 domain of alpha-spectrin, which were generated by Lindorff Larsen et al. (Nat Struct Mol Biol 2004;11:443-449) using molecular dynamics simulations in which

Droplet spreading driven by van der Waals force: a molecular dynamics study

KAUST Repository

Wu, Congmin

2010-07-07

The dynamics of droplet spreading is investigated by molecular dynamics simulations for two immiscible fluids of equal density and viscosity. All the molecular interactions are modeled by truncated Lennard-Jones potentials and a long-range van der Waals force is introduced to act on the wetting fluid. By gradually increasing the coupling constant in the attractive van der Waals interaction between the wetting fluid and the substrate, we observe a transition in the initial stage of spreading. There exists a critical value of the coupling constant, above which the spreading is pioneered by a precursor film. In particular, the dynamically determined critical value quantitatively agrees with that determined by the energy criterion that the spreading coefficient equals zero. The latter separates partial wetting from complete wetting. In the regime of complete wetting, the radius of the spreading droplet varies with time as R(t) ∼ √t, a behavior also found in molecular dynamics simulations where the wetting dynamics is driven by the short-range Lennard-Jones interaction between liquid and solid. © 2010 IOP Publishing Ltd.

Molecular dynamics simulations of melting behavior of alkane as phase change materials slurry

International Nuclear Information System (INIS)

Rao Zhonghao; Wang Shuangfeng; Wu Maochun; Zhang Yanlai; Li Fuhuo

2012-01-01

Highlights: ► The melting behavior of phase change materials slurry was investigated by molecular dynamics simulation method. ► Four different PCM slurry systems including pure water and water/n-nonadecane composite were constructed. ► Amorphous structure and periodic boundary conditions were used in the molecular dynamics simulations. ► The simulated melting temperatures are very close to the published experimental values. - Abstract: The alkane based phase change materials slurry, with high latent heat storage capacity, is effective to enhance the heat transfer rate of traditional fluid. In this paper, the melting behavior of composite phase change materials slurry which consists of n-nonadecane and water was investigated by using molecular dynamics simulation. Four different systems including pure water and water/n-nonadecane composite were constructed with amorphous structure and periodic boundary conditions. The results showed that the simulated density and melting temperature were very close to the published experimental values. Mixing the n-nonadecane into water decreased the mobility but increased the energy storage capacity of composite systems. To describe the melting behavior of alkane based phase change materials slurry on molecular or atomic scale, molecular dynamics simulation is an effective method.

Magnetic nanoparticles in fluid environment: combining molecular dynamics and Lattice-Boltzmann

Energy Technology Data Exchange (ETDEWEB)

Melenev, Petr, E-mail: melenev@icmm.ru [Ural Federal University, 4, Turgeneva str., 620000 Ekaterinburg (Russian Federation); Institute of Continuous Media Mechanics, 1, Koroleva str., 614013 Perm (Russian Federation)

2017-06-01

Hydrodynamic interactions between magnetic nanoparticles suspended in the Newtonian liquid are accounted for using a combination of the lattice Boltzmann method and molecular dynamics simulations. Nanoparticle is modelled by the system of molecular dynamics material points (which form structure resembles raspberry) coupled to the lattice Boltzmann fluid. The hydrodynamic coupling between the colloids is studied by simulations of the thermo-induced rotational diffusion of two raspberry objects. It was found that for the considered range of model parameters the approaching of the raspberries leads to slight retard of the relaxation process. The presence of the weak magnetic dipolar interaction between the objects leads to modest decrease of the relaxation time and the extent of the acceleration of the diffusion is intensified along with magnetic forces. - Highlights: • The combination of molecular dynamics and lattice Boltzmann method is utilized for the reveal of the role of hydrodynamic interaction in rotational dynamics of colloid particles. • The verification of the model parameters is done based on the comparison with the results of Langevin dynamics. • For the task of free rotational diffusion of the pair of colloid particles the influence of the hydrodynamic interactions on the relaxation time is examined in the case of nonmagnetic particles and at the presence of weak dipolar interaction.

Microsecond atomic-scale molecular dynamics simulations of polyimides

NARCIS (Netherlands)

Lyulin, S.V.; Gurtovenko, A.A.; Larin, S.V.; Nazarychev, V.M.; Lyulin, A.V.

2013-01-01

We employ microsecond atomic-scale molecular dynamics simulations to get insight into the structural and thermal properties of heat-resistant bulk polyimides. As electrostatic interactions are essential for the polyimides considered, we propose a two-step equilibration protocol that includes long

Emulating Molecular Orbitals and Electronic Dynamics with Ultracold Atoms

Directory of Open Access Journals (Sweden)

Dirk-Sören Lühmann

2015-08-01

Full Text Available In recent years, ultracold atoms in optical lattices have proven their great value as quantum simulators for studying strongly correlated phases and complex phenomena in solid-state systems. Here, we reveal their potential as quantum simulators for molecular physics and propose a technique to image the three-dimensional molecular orbitals with high resolution. The outstanding tunability of ultracold atoms in terms of potential and interaction offer fully adjustable model systems for gaining deep insight into the electronic structure of molecules. We study the orbitals of an artificial benzene molecule and discuss the effect of tunable interactions in its conjugated π electron system with special regard to localization and spin order. The dynamical time scales of ultracold atom simulators are on the order of milliseconds, which allows for the time-resolved monitoring of a broad range of dynamical processes. As an example, we compute the hole dynamics in the conjugated π system of the artificial benzene molecule.

Moving contact lines: linking molecular dynamics and continuum-scale modelling.

Science.gov (United States)

Smith, Edward R; Theodorakis, Panagiotis E; Craster, Richard V; Matar, Omar K

2018-05-04

Despite decades of research, the modelling of moving contact lines has remained a formidable challenge in fluid dynamics whose resolution will impact numerous industrial, biological, and daily-life applications. On the one hand, molecular dynamics (MD) simulation has the ability to provide unique insight into the microscopic details that determine the dynamic behavior of the contact line, which is not possible with either continuum-scale simulations or experiments. On the other hand, continuum-based models provide the link to the macroscopic description of the system. In this Feature Article, we explore the complex range of physical factors, including the presence of surfactants, which govern the contact line motion through MD simulations. We also discuss links between continuum- and molecular-scale modelling, and highlight the opportunities for future developments in this area.

Dynamic combinatorial libraries: from exploring molecular recognition to systems chemistry.

Science.gov (United States)

Li, Jianwei; Nowak, Piotr; Otto, Sijbren

2013-06-26

Dynamic combinatorial chemistry (DCC) is a subset of combinatorial chemistry where the library members interconvert continuously by exchanging building blocks with each other. Dynamic combinatorial libraries (DCLs) are powerful tools for discovering the unexpected and have given rise to many fascinating molecules, ranging from interlocked structures to self-replicators. Furthermore, dynamic combinatorial molecular networks can produce emergent properties at systems level, which provide exciting new opportunities in systems chemistry. In this perspective we will highlight some new methodologies in this field and analyze selected examples of DCLs that are under thermodynamic control, leading to synthetic receptors, catalytic systems, and complex self-assembled supramolecular architectures. Also reviewed are extensions of the principles of DCC to systems that are not at equilibrium and may therefore harbor richer functional behavior. Examples include self-replication and molecular machines.

Estimation of flow stress of radiation induced F/M steels using molecular dynamics and discrete dislocation dynamics approach

International Nuclear Information System (INIS)

More, Ameya; Dutta, B.K.; Durgaprasad, P.V.; Arya, A.K.

2012-01-01

Fe-Cr based Ferritic/Martensitic (F/M) steels are the candidate structural materials for future fusion reactors. In this work, a multi-scale approach comprising atomistic Molecular Dynamics (MD) simulations and Discrete Dislocation Dynamics (DDD) simulations are used to model the effect of irradiation dose on the flow stress of F/M steels. At the atomic scale, molecular dynamics simulations are used to study the dislocation interaction with irradiation induced defects, i.e. voids and He bubbles. Whereas, the DDD simulations are used to estimate the change in flow stress of the material as a result of irradiation hardening. (author)

Molecular dynamics studies of superionic conductors

International Nuclear Information System (INIS)

Rahman, A.; Vashishta, P.

1983-01-01

Structural and dynamical properties of superionic conductors AgI and CuI are studied using molecular dynamics (MD) techniques. The model of these superionic conductors is based on the use of effective pair potentials. To determine the constants in these potentials, cohesive energy and bulk modulus are used as input: in addition one uses notions of ionic size based on the known crystal structure. Salient features of the MD technique are outlined. Methods of treating long range Coulomb forces are discussed in detail. This includes the manner of doing Ewald sum for MD cells of arbitrary shape. Features that can be incorporated to expedite the MD calculations are also discussed. A novel MD technique which allows for a dynamically controlled variation of the shape and size of the MD cell is described briefly. The development of this novel technique has made it possible to study structural phase transitions in superionic conductors. 68 references, 17 figures, 2 tables

Nonequilibrium molecular dynamics theory, algorithms and applications

CERN Document Server

Todd, Billy D

2017-01-01

Written by two specialists with over twenty-five years of experience in the field, this valuable text presents a wide range of topics within the growing field of nonequilibrium molecular dynamics (NEMD). It introduces theories which are fundamental to the field - namely, nonequilibrium statistical mechanics and nonequilibrium thermodynamics - and provides state-of-the-art algorithms and advice for designing reliable NEMD code, as well as examining applications for both atomic and molecular fluids. It discusses homogenous and inhomogenous flows and pays considerable attention to highly confined fluids, such as nanofluidics. In addition to statistical mechanics and thermodynamics, the book covers the themes of temperature and thermodynamic fluxes and their computation, the theory and algorithms for homogenous shear and elongational flows, response theory and its applications, heat and mass transport algorithms, applications in molecular rheology, highly confined fluids (nanofluidics), the phenomenon of slip and...

Molecular dynamics simulation of the formation, structure, and dynamics of small phospholipid vesicles

NARCIS (Netherlands)

Marrink, SJ; Mark, AE

2003-01-01

Here, we use coarse grained molecular dynamics (MD) simulations to study the spontaneous aggregation of dipalmitoylphosphatidylcholine (DPPC) lipids into small unilamellar vesicles. We show that the aggregation process occurs on a nanosecond time scale, with bicelles and cuplike vesicles formed at

Pressure-area isotherm of a lipid monolayer from molecular dynamics simulations

NARCIS (Netherlands)

Baoukina, Svetlana; Monticelli, Luca; Marrink, Siewert J.; Tieleman, D. Peter

2007-01-01

We calculated the pressure-area isotherm of a dipalmitoyl-phosphatidylcholine (DPPC) lipid monolayer from molecular dynamics simulations using a coarse-grained molecular model. We characterized the monolayer structure, geometry, and phases directly from the simulations and compared the calculated

Quantum molecular dynamics study of the Su-Schrieffer-Heeger model

NARCIS (Netherlands)

Michielsen, Kristel; Raedt, Hans De

A quantum molecular dynamics technique is presented to compute the static and dynamic properties of a system of fermions coupled to classical degrees of freedom. The method is employed to investigate the properties of the Su-Schrieffer-Heeger model, an electron-phonon model which is often used to

A comparative molecular dynamics study of diffusion of n-decane ...

Indian Academy of Sciences (India)

Administrator

Abstract. Molecular dynamics simulations are reported on the structure and dynamics of n-decane and. 3-methylpentane in zeolite NaY. We have calculated several properties such as the center of mass-center of mass rdf, the end-end distance distribution, bond angle distribution and dihedral angle distribution. We.

Molecular Interactions and Reaction Dynamics in Supercritical Water Oxidation

National Research Council Canada - National Science Library

Johnston, K

1998-01-01

.... From UV-vis spectroscopic measurements and molecular dynamics simulation of chemical equilibria, we have shown that density effects on broad classes of reactions may be explained in terms of changes...

Friction in Carborane-Based Molecular Rotors Driven by Gas Flow or Electric Field: Classical Molecular Dynamics

Czech Academy of Sciences Publication Activity Database

Prokop, Alexandr; Vacek, Jaroslav; Michl, Josef

2012-01-01

Roč. 6, č. 3 (2012), s. 1901-1914 ISSN 1936-0851 R&D Projects: GA ČR GA203/09/1802; GA MŠk ME09020 Institutional research plan: CEZ:AV0Z40550506 Keywords : molecular rotors * molecular dynamics * potential energy barriers * friction * intramolecular vibrational redistribution Subject RIV: CC - Organic Chemistry Impact factor: 12.062, year: 2012

Classical molecular dynamics simulations of fusion and fragmentation in fullerene-fullerene collisions

International Nuclear Information System (INIS)

Verkhovtsev, A.; Korol, A.V.; Solovyov, A.V.

2017-01-01

We present the results of classical molecular dynamics simulations of collision-induced fusion and fragmentation of C 60 fullerenes, performed by means of the MBN Explorer software package. The simulations provide information on structural differences of the fused compound depending on kinematics of the collision process. The analysis of fragmentation dynamics at different initial conditions shows that the size distributions of produced molecular fragments are peaked for dimers, which is in agreement with a well-established mechanism of C 60 fragmentation via preferential C 2 emission. Atomic trajectories of the colliding particles are analyzed and different fragmentation patterns are observed and discussed. On the basis of the performed simulations, characteristic time of C 2 emission is estimated as a function of collision energy. The results are compared with experimental time-of-flight distributions of molecular fragments and with earlier theoretical studies. Considering the widely explored case study of C 60 -C 60 collisions, we demonstrate broad capabilities of the MBN Explorer software, which can be utilized for studying collisions of a broad variety of nano-scale and bio-molecular systems by means of classical molecular dynamics. (authors)

Balancing an accurate representation of the molecular surface in generalized Born formalisms with integrator stability in molecular dynamics simulations

Czech Academy of Sciences Publication Activity Database

Chocholoušová, Jana; Feig, M.

2006-01-01

Roč. 27, č. 6 (2006), s. 719-729 ISSN 0192-8651 Keywords : molecular surface * generalized Born formalisms * molecular dynamic simulations Subject RIV: CC - Organic Chemistry Impact factor: 4.893, year: 2006

Atomic and Molecular Dynamics on and in Superfluid Helium Nanodroplets

Science.gov (United States)

Lehmann, Kevin K.

2003-03-01

Studies of intramolecular and intermolecular dynamics is at the core of Molecular Spectroscopic research several decades. Gas phase, particularly molecular beam, studies have greatly illuminated these processes in isolated molecules, bimolecular collisions, or small covalent and van der Waals complexes. Parallel to this effort have been studies in condensed phases, but there has unfortunately been little intellectual contact between these. The recent development of Helium Nanodropet Isolation Spectroscopy is providing an intellectual bridge between gas phase and condensed phase spectroscopy. While droplets of 10,000 He atoms are effectively a condensed phase, their low temperature ( 0.4 K) and ultralow heat capacities combined with their superfluid state make them an almost ideal matrix in which to study both molecular dynamics, including solute induced relaxations. The nsec times scales for many of the relaxation events, orders of magnitude slower than in classical liquids, results in spectra with unprecedented resolution for the liquid state. In this talk, studies of the Princeton group will be highlighted, with particular emphasis on those for which a combination of theory and experiment have combined to reveal dynamics in this unique Quantum Fluid.

Accelerating convergence of molecular dynamics-based structural relaxation

DEFF Research Database (Denmark)

Christensen, Asbjørn

2005-01-01

We describe strategies to accelerate the terminal stage of molecular dynamics (MD)based relaxation algorithms, where a large fraction of the computational resources are used. First, we analyze the qualitative and quantitative behavior of the QuickMin family of MD relaxation algorithms and explore...

Molecular Dynamics Investigation of Efficient SO₂ Absorption by ...

Indian Academy of Sciences (India)

Ionic liquids are appropriate candidates for the absorption of acid gases such as SO₂. Six anion functionalized ionic liquids with different basicities have been studied for SO₂ absorption capacity by employing quantum chemical calculations and molecular dynamics (MD) simulations. Gas phase quantum calculations ...

DyNet: visualization and analysis of dynamic molecular interaction networks.

Science.gov (United States)

Goenawan, Ivan H; Bryan, Kenneth; Lynn, David J

2016-09-01

: The ability to experimentally determine molecular interactions on an almost proteome-wide scale under different conditions is enabling researchers to move from static to dynamic network analysis, uncovering new insights into how interaction networks are physically rewired in response to different stimuli and in disease. Dynamic interaction data presents a special challenge in network biology. Here, we present DyNet, a Cytoscape application that provides a range of functionalities for the visualization, real-time synchronization and analysis of large multi-state dynamic molecular interaction networks enabling users to quickly identify and analyze the most 'rewired' nodes across many network states. DyNet is available at the Cytoscape (3.2+) App Store (http://apps.cytoscape.org/apps/dynet). david.lynn@sahmri.com Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press.

Efficiency Analysis of a Wave Power Generation System by Using Multibody Dynamics

International Nuclear Information System (INIS)

Kim, Min Soo; Sohn, Jeong Hyun; Kim, Jung Hee; Sung, Yong Jun

2016-01-01

The energy absorption efficiency of a wave power generation system is calculated as the ratio of the wave power to the power of the system. Because absorption efficiency depends on the dynamic behavior of the wave power generation system, a dynamic analysis of the wave power generation system is required to estimate the energy absorption efficiency of the system. In this study, a dynamic analysis of the wave power generation system under wave loads is performed to estimate the energy absorption efficiency. RecurDyn is employed to carry out the dynamic analysis of the system, and the Morison equation is used for the wave load model. According to the results, the lower the wave height and the shorter the period, the higher is the absorption efficiency of the system

Efficiency Analysis of a Wave Power Generation System by Using Multibody Dynamics

Energy Technology Data Exchange (ETDEWEB)

Kim, Min Soo; Sohn, Jeong Hyun [Pukyong National Univ., Busan (Korea, Republic of); Kim, Jung Hee; Sung, Yong Jun [INGINE Inc., Seoul (Korea, Republic of)

2016-06-15

The energy absorption efficiency of a wave power generation system is calculated as the ratio of the wave power to the power of the system. Because absorption efficiency depends on the dynamic behavior of the wave power generation system, a dynamic analysis of the wave power generation system is required to estimate the energy absorption efficiency of the system. In this study, a dynamic analysis of the wave power generation system under wave loads is performed to estimate the energy absorption efficiency. RecurDyn is employed to carry out the dynamic analysis of the system, and the Morison equation is used for the wave load model. According to the results, the lower the wave height and the shorter the period, the higher is the absorption efficiency of the system.

Molecular dynamics for irradiation driven chemistry: application to the FEBID process*

Science.gov (United States)

Sushko, Gennady B.; Solov'yov, Ilia A.; Solov'yov, Andrey V.

2016-10-01

A new molecular dynamics (MD) approach for computer simulations of irradiation driven chemical transformations of complex molecular systems is suggested. The approach is based on the fact that irradiation induced quantum transformations can often be treated as random, fast and local processes involving small molecules or molecular fragments. We advocate that the quantum transformations, such as molecular bond breaks, creation and annihilation of dangling bonds, electronic charge redistributions, changes in molecular topologies, etc., could be incorporated locally into the molecular force fields that describe the classical MD of complex molecular systems under irradiation. The proposed irradiation driven molecular dynamics (IDMD) methodology is designed for the molecular level description of the irradiation driven chemistry. The IDMD approach is implemented into the MBN Explorer software package capable to operate with a large library of classical potentials, many-body force fields and their combinations. IDMD opens a broad range of possibilities for modelling of irradiation driven modifications and chemistry of complex molecular systems ranging from radiotherapy cancer treatments to the modern technologies such as focused electron beam deposition (FEBID). As an example, the new methodology is applied for studying the irradiation driven chemistry caused by FEBID of tungsten hexacarbonyl W(CO)6 precursor molecules on a hydroxylated SiO2 surface. It is demonstrated that knowing the interaction parameters for the fragments of the molecular system arising in the course of irradiation one can reproduce reasonably well experimental observations and make predictions about the morphology and molecular composition of nanostructures that emerge on the surface during the FEBID process.

Measuring $CP$ violation and mixing in charm with inclusive self-conjugate multibody decay modes

CERN Document Server

Malde, S.; Wilkinson, G.

2015-05-28

Time-dependent studies of inclusive charm decays to multibody self-conjugate final states can be used to determine the indirect $CP$-violating observable $A_\\Gamma$ and the mixing observable $y_{CP}$, provided that the fractional $CP$-even content of the final state, $F_+$, is known. This approach can yield significantly improved sensitivity compared with the conventional method that relies on decays to $CP$ eigenstates. In particular, $D \\to \\pi^+\\pi^-\\pi^0$ appears to be an especially powerful channel, given its relatively large branching fraction and the high value of $F_+$ that has recently been measured at charm threshold.

A Coupling Tool for Parallel Molecular Dynamics-Continuum Simulations

KAUST Repository

Neumann, Philipp

2012-06-01

We present a tool for coupling Molecular Dynamics and continuum solvers. It is written in C++ and is meant to support the developers of hybrid molecular - continuum simulations in terms of both realisation of the respective coupling algorithm as well as parallel execution of the hybrid simulation. We describe the implementational concept of the tool and its parallel extensions. We particularly focus on the parallel execution of particle insertions into dense molecular systems and propose a respective parallel algorithm. Our implementations are validated for serial and parallel setups in two and three dimensions. © 2012 IEEE.

Molecular electron recollision dynamics in intense circularly polarized laser pulses

Science.gov (United States)

Bandrauk, André D.; Yuan, Kai-Jun

2018-04-01

Extreme UV and x-ray table top light sources based on high-order harmonic generation (HHG) are focused now on circular polarization for the generation of circularly polarized attosecond pulses as new tools for controlling electron dynamics, such as charge transfer and migration and the generation of attosecond quantum electron currents for ultrafast magneto-optics. A fundamental electron dynamical process in HHG is laser induced electron recollision with the parent ion, well established theoretically and experimentally for linear polarization. We discuss molecular electron recollision dynamics in circular polarization by theoretical analysis and numerical simulation. The control of the polarization of HHG with circularly polarized ionizing pulses is examined and it is shown that bichromatic circularly polarized pulses enhance recollision dynamics, rendering HHG more efficient, especially in molecules because of their nonspherical symmetry. The polarization of the harmonics is found to be dependent on the compatibility of the rotational symmetry of the net electric field created by combinations of bichromatic circularly polarized pulses with the dynamical symmetry of molecules. We show how the field and molecule symmetry influences the electron recollision trajectories by a time-frequency analysis of harmonics. The results, in principle, offer new unique controllable tools in the study of attosecond molecular electron dynamics.

Combining molecular dynamics with mesoscopic Green’s function reaction dynamics simulations

Energy Technology Data Exchange (ETDEWEB)

Vijaykumar, Adithya, E-mail: vijaykumar@amolf.nl [FOM Institute AMOLF, Science Park 104, 1098 XG Amsterdam (Netherlands); van ’t Hoff Institute for Molecular Sciences, University of Amsterdam, P.O. Box 94157, 1090 GD Amsterdam (Netherlands); Bolhuis, Peter G. [van ’t Hoff Institute for Molecular Sciences, University of Amsterdam, P.O. Box 94157, 1090 GD Amsterdam (Netherlands); Rein ten Wolde, Pieter, E-mail: p.t.wolde@amolf.nl [FOM Institute AMOLF, Science Park 104, 1098 XG Amsterdam (Netherlands)

2015-12-07

In many reaction-diffusion processes, ranging from biochemical networks, catalysis, to complex self-assembly, the spatial distribution of the reactants and the stochastic character of their interactions are crucial for the macroscopic behavior. The recently developed mesoscopic Green’s Function Reaction Dynamics (GFRD) method enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. We propose a novel approach that combines GFRD for simulating the system at the mesoscopic scale where particles are far apart, with a microscopic technique such as Langevin dynamics or Molecular Dynamics (MD), for simulating the system at the microscopic scale where reactants are in close proximity. This scheme defines the regions where the particles are close together and simulated with high microscopic resolution and those where they are far apart and simulated with lower mesoscopic resolution, adaptively on the fly. The new multi-scale scheme, called MD-GFRD, is generic and can be used to efficiently simulate reaction-diffusion systems at the particle level.

Combining molecular dynamics with mesoscopic Green’s function reaction dynamics simulations

International Nuclear Information System (INIS)

Vijaykumar, Adithya; Bolhuis, Peter G.; Rein ten Wolde, Pieter

2015-01-01

In many reaction-diffusion processes, ranging from biochemical networks, catalysis, to complex self-assembly, the spatial distribution of the reactants and the stochastic character of their interactions are crucial for the macroscopic behavior. The recently developed mesoscopic Green’s Function Reaction Dynamics (GFRD) method enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. We propose a novel approach that combines GFRD for simulating the system at the mesoscopic scale where particles are far apart, with a microscopic technique such as Langevin dynamics or Molecular Dynamics (MD), for simulating the system at the microscopic scale where reactants are in close proximity. This scheme defines the regions where the particles are close together and simulated with high microscopic resolution and those where they are far apart and simulated with lower mesoscopic resolution, adaptively on the fly. The new multi-scale scheme, called MD-GFRD, is generic and can be used to efficiently simulate reaction-diffusion systems at the particle level

Human Skin Barrier Structure and Function Analyzed by Cryo-EM and Molecular Dynamics Simulation.

Science.gov (United States)

Lundborg, Magnus; Narangifard, Ali; Wennberg, Christian L; Lindahl, Erik; Daneholt, Bertil; Norlén, Lars

2018-04-24

In the present study we have analyzed the molecular structure and function of the human skin's permeability barrier using molecular dynamics simulation validated against cryo-electron microscopy data from near native skin. The skin's barrier capacity is located to an intercellular lipid structure embedding the cells of the superficial most layer of skin - the stratum corneum. According to the splayed bilayer model (Iwai et al., 2012) the lipid structure is organized as stacked bilayers of ceramides in a splayed chain conformation with cholesterol associated with the ceramide sphingoid moiety and free fatty acids associated with the ceramide fatty acid moiety. However, knowledge about the lipid structure's detailed molecular organization, and the roles of its different lipid constituents, remains circumstantial. Starting from a molecular dynamics model based on the splayed bilayer model, we have, by stepwise structural and compositional modifications, arrived at a thermodynamically stable molecular dynamics model expressing simulated electron microscopy patterns matching original cryo-electron microscopy patterns from skin extremely closely. Strikingly, the closer the individual molecular dynamics models' lipid composition was to that reported in human stratum corneum, the better was the match between the models' simulated electron microscopy patterns and the original cryo-electron microscopy patterns. Moreover, the closest-matching model's calculated water permeability and thermotropic behaviour were found compatible with that of human skin. The new model may facilitate more advanced physics-based skin permeability predictions of drugs and toxicants. The proposed procedure for molecular dynamics based analysis of cellular cryo-electron microscopy data might be applied to other biomolecular systems. Copyright © 2018. Published by Elsevier Inc.

RPI-MATLAB-simulator

DEFF Research Database (Denmark)

Williams, J.; Lu, Y.; Abel, Sarah Maria Niebe

2013-01-01

main goals: 1. Provide an intuitive and easily extendable platform for research and education in multibody dynamics; 2. Maintain an evolving code base of useful algorithms and analysis tools for multibody dynamics problems. Although research often focuses on a specific subset of problems, work too...

Computational challenges of large-scale, long-time, first-principles molecular dynamics

International Nuclear Information System (INIS)

Kent, P R C

2008-01-01

Plane wave density functional calculations have traditionally been able to use the largest available supercomputing resources. We analyze the scalability of modern projector-augmented wave implementations to identify the challenges in performing molecular dynamics calculations of large systems containing many thousands of electrons. Benchmark calculations on the Cray XT4 demonstrate that global linear-algebra operations are the primary reason for limited parallel scalability. Plane-wave related operations can be made sufficiently scalable. Improving parallel linear-algebra performance is an essential step to reaching longer timescales in future large-scale molecular dynamics calculations

Molecular dynamics study of silver

International Nuclear Information System (INIS)

Akhter, J.I.; Yaldram, K.; Ahmad, W.; Khan, M.K.; Rehman, T.S.

1995-03-01

We present results of molecular dynamics study using the embedded atom potential to examine the equilibrium bulk properties of Ag. We calculate the total energy and the lattice parameters as a function of temperature. From these we determine the specific heat and linear coefficient of thermal expansion. The comparison with experimental results of these two quantities is found to be excellent. We have also calculated the mean square displacement of the atoms in the three directions. As expected because of symmetry the displacements in the three directions are comparable and increase with increasing temperature. (author) 5 figs

Nonlinear dynamics of zigzag molecular chains (in Russian)

DEFF Research Database (Denmark)

Savin, A. V.; Manevitsch, L. I.; Christiansen, Peter Leth

1999-01-01

models (two-dimensional alpha-spiral, polyethylene transzigzag backbone, and the zigzag chain of hydrogen bonds) shows that the zigzag structure essentially limits the soliton dynamics to finite, relatively narrow, supersonic soliton velocity intervals and may also result in that several acoustic soliton......Nonlinear, collective, soliton type excitations in zigzag molecular chains are analyzed. It is shown that the nonlinear dynamics of a chain dramatically changes in passing from the one-dimensional linear chain to the more realistic planar zigzag model-due, in particular, to the geometry...

Stability of molecular dynamics simulations of classical systems

DEFF Research Database (Denmark)

Toxværd, Søren

2012-01-01

The existence of a shadow Hamiltonian for discrete classical dynamics, obtained by an asymptotic expansion for a discrete symplectic algorithm, is employed to determine the limit of stability for molecular dynamics (MD) simulations with respect to the time-increment h of the discrete dynamics....... The investigation is based on the stability of the shadow energy, obtained by including the first term in the asymptotic expansion, and on the exact solution of discrete dynamics for a single harmonic mode. The exact solution of discrete dynamics for a harmonic potential with frequency ω gives a criterion...... for the limit of stability h ⩽ 2/ω. Simulations of the Lennard-Jones system and the viscous Kob-Andersen system show that one can use the limit of stability of the shadow energy or the stability criterion for a harmonic mode on the spectrum of instantaneous frequencies to determine the limit of stability of MD...

Crystal structure and pair potentials: A molecular-dynamics study

Energy Technology Data Exchange (ETDEWEB)

Parrinello, M.; Rahman, A.

1980-10-06

With use of a Lagrangian which allows for the variation of the shape and size of the periodically repeating molecular-dynamics cell, it is shown that different pair potentials lead to different crystal structures.

Molecular dynamics simulations and free energy profile of ...

Indian Academy of Sciences (India)

aDepartment of Chemical Engineering, bDepartment of Chemistry, Amirkabir University of Technology,. 15875-4413 ... Lipid bilayers; Paracetamol; free energy; molecular dynamics simulation; membrane. 1. ..... bilayer is less favourable due to the hydrophobic nature .... Orsi M and Essex J W 2010 Soft Matter 6 3797. 54.

Microsecond molecular dynamics simulation shows effect of slow loop dynamics on backbone amide order parameters of proteins

DEFF Research Database (Denmark)

Maragakis, Paul; Lindorff-Larsen, Kresten; Eastwood, Michael P

2008-01-01

. Molecular dynamics (MD) simulation provides a complementary approach to the study of protein dynamics on similar time scales. Comparisons between NMR spectroscopy and MD simulations can be used to interpret experimental results and to improve the quality of simulation-related force fields and integration......A molecular-level understanding of the function of a protein requires knowledge of both its structural and dynamic properties. NMR spectroscopy allows the measurement of generalized order parameters that provide an atomistic description of picosecond and nanosecond fluctuations in protein structure...... methods. However, apparent systematic discrepancies between order parameters extracted from simulations and experiments are common, particularly for elements of noncanonical secondary structure. In this paper, results from a 1.2 micros explicit solvent MD simulation of the protein ubiquitin are compared...

Plastic dislocation motion via nonequilibrium molecular and continuum dynamics

International Nuclear Information System (INIS)

Hoover, W.G.; Ladd, A.J.C.; Hoover, N.E.

1980-01-01

The classical two-dimensional close-packed triangular lattice, with nearest-neighbor spring forces, is a convenient standard material for the investigation of dislocation motion and plastic flow. Two kinds of calculations, based on this standard material, are described here: (1) Molecular Dynamics simulations, incorporating adiabatic strains described with the help of Doll's Tensor, and (2) Continuum Dynamics simulations, incorporating periodic boundaries and dislocation interaction through stress-field superposition

Atomistic Molecular Dynamics Simulations of Mitochondrial DNA Polymerase γ

DEFF Research Database (Denmark)

Euro, Liliya; Haapanen, Outi; Róg, Tomasz

2017-01-01

of replisomal interactions, and functional effects of patient mutations that do not affect direct catalysis have remained elusive. Here we report the first atomistic classical molecular dynamics simulations of the human Pol γ replicative complex. Our simulation data show that DNA binding triggers remarkable......DNA polymerase γ (Pol γ) is a key component of the mitochondrial DNA replisome and an important cause of neurological diseases. Despite the availability of its crystal structures, the molecular mechanism of DNA replication, the switch between polymerase and exonuclease activities, the site...... changes in the enzyme structure, including (1) completion of the DNA-binding channel via a dynamic subdomain, which in the apo form blocks the catalytic site, (2) stabilization of the structure through the distal accessory β-subunit, and (3) formation of a putative transient replisome-binding platform...

Enhancing protein adsorption simulations by using accelerated molecular dynamics.

Directory of Open Access Journals (Sweden)

Christian Mücksch

Full Text Available The atomistic modeling of protein adsorption on surfaces is hampered by the different time scales of the simulation ([Formula: see text][Formula: see text]s and experiment (up to hours, and the accordingly different 'final' adsorption conformations. We provide evidence that the method of accelerated molecular dynamics is an efficient tool to obtain equilibrated adsorption states. As a model system we study the adsorption of the protein BMP-2 on graphite in an explicit salt water environment. We demonstrate that due to the considerably improved sampling of conformational space, accelerated molecular dynamics allows to observe the complete unfolding and spreading of the protein on the hydrophobic graphite surface. This result is in agreement with the general finding of protein denaturation upon contact with hydrophobic surfaces.

Molecular Dynamics: New Frontier in Personalized Medicine.

Science.gov (United States)

Sneha, P; Doss, C George Priya

2016-01-01

The field of drug discovery has witnessed infinite development over the last decade with the demand for discovery of novel efficient lead compounds. Although the development of novel compounds in this field has seen large failure, a breakthrough in this area might be the establishment of personalized medicine. The trend of personalized medicine has shown stupendous growth being a hot topic after the successful completion of Human Genome Project and 1000 genomes pilot project. Genomic variant such as SNPs play a vital role with respect to inter individual's disease susceptibility and drug response. Hence, identification of such genetic variants has to be performed before administration of a drug. This process requires high-end techniques to understand the complexity of the molecules which might bring an insight to understand the compounds at their molecular level. To sustenance this, field of bioinformatics plays a crucial role in revealing the molecular mechanism of the mutation and thereby designing a drug for an individual in fast and affordable manner. High-end computational methods, such as molecular dynamics (MD) simulation has proved to be a constitutive approach to detecting the minor changes associated with an SNP for better understanding of the structural and functional relationship. The parameters used in molecular dynamic simulation elucidate different properties of a macromolecule, such as protein stability and flexibility. MD along with docking analysis can reveal the synergetic effect of an SNP in protein-ligand interaction and provides a foundation for designing a particular drug molecule for an individual. This compelling application of computational power and the advent of other technologies have paved a promising way toward personalized medicine. In this in-depth review, we tried to highlight the different wings of MD toward personalized medicine. © 2016 Elsevier Inc. All rights reserved.

Molecular dynamics based enhanced sampling of collective variables with very large time steps

Science.gov (United States)

Chen, Pei-Yang; Tuckerman, Mark E.

2018-01-01

Enhanced sampling techniques that target a set of collective variables and that use molecular dynamics as the driving engine have seen widespread application in the computational molecular sciences as a means to explore the free-energy landscapes of complex systems. The use of molecular dynamics as the fundamental driver of the sampling requires the introduction of a time step whose magnitude is limited by the fastest motions in a system. While standard multiple time-stepping methods allow larger time steps to be employed for the slower and computationally more expensive forces, the maximum achievable increase in time step is limited by resonance phenomena, which inextricably couple fast and slow motions. Recently, we introduced deterministic and stochastic resonance-free multiple time step algorithms for molecular dynamics that solve this resonance problem and allow ten- to twenty-fold gains in the large time step compared to standard multiple time step algorithms [P. Minary et al., Phys. Rev. Lett. 93, 150201 (2004); B. Leimkuhler et al., Mol. Phys. 111, 3579-3594 (2013)]. These methods are based on the imposition of isokinetic constraints that couple the physical system to Nosé-Hoover chains or Nosé-Hoover Langevin schemes. In this paper, we show how to adapt these methods for collective variable-based enhanced sampling techniques, specifically adiabatic free-energy dynamics/temperature-accelerated molecular dynamics, unified free-energy dynamics, and by extension, metadynamics, thus allowing simulations employing these methods to employ similarly very large time steps. The combination of resonance-free multiple time step integrators with free-energy-based enhanced sampling significantly improves the efficiency of conformational exploration.

Molecular dynamics simulations of elasto-hydrodynamic lubrication and boundary lubrication for automotive tribology

International Nuclear Information System (INIS)

Washizu, Hitoshi; Sanda, Shuzo; Hyodo, Shi-aki; Ohmori, Toshihide; Nishino, Noriaki; Suzuki, Atsushi

2007-01-01

Friction control of machine elements on a molecular level is a challenging subject in vehicle technology. We describe the molecular dynamics studies of friction in two significant lubrication regimes. As a case of elastohydrodynamic lubrication, we introduce the mechanism of momentum transfer related to the molecular structure of the hydrocarbon fluids, phase transition of the fluids under high pressure, and a submicron thickness simulation of the oil film using a tera-flops computer. For boundary lubrication, the dynamic behavior of water molecules on hydrophilic and hydrophobic silicon surfaces under a shear condition is studied. The dynamic structure of the hydrogen bond network on the hydrophilic surface is related to the low friction of the diamond-like carbon containing silicon (DLC-Si) coating

Dynamic analysis of electron density in the course of the internal motion of molecular system

International Nuclear Information System (INIS)

Tachibana, A.; Hori, K.; Asai, Y.; Yamabe, T.

1984-01-01

The general dynamic aspect of electron density of a molecular system is studied on the basis of the general equation of the electron orbital which is formulated for the dynamic study of electronic motion. The newly defined electron orbital incorporates the dynamics of molecular vibration into the electronic structures. In this scheme, the change of electron distribution caused by excitation of vibrational state is defined as the ''dynamic electron transfer.'' The dynamic electron density is found to have the remarkable ''additive'' property. The time-dependent aspect of the dynamic electron redistribution is also analyzed on the basis of the ''coherent state.'' The new method relates the classical vibrational amplitude to the quantum number of the vibrational state. As a preliminary application of the present treatment, the dynamic electron densities of H 2 , HD, HT, HF, and HCl molecules are calculated by use of ab initio molecular orbital method

Molecular dynamic analysis of the structure of dendrimers

Energy Technology Data Exchange (ETDEWEB)

Canetta, E.; Maino, G. E-mail: maino@bologna.enea.it

2004-01-01

We present main results of molecular dynamics simulations that we have carried out in order to investigate structural properties of polyamidoamine (PAMAM) dendrimers. Obtained data confirm the PAMAM dendrimer structure proposed by experiments, performed by means of X-ray scattering (SAXS) and quasi-elastic light scattering (QELS) techniques.

Molecular dynamic analysis of the structure of dendrimers

International Nuclear Information System (INIS)

Canetta, E.; Maino, G.

2004-01-01

We present main results of molecular dynamics simulations that we have carried out in order to investigate structural properties of polyamidoamine (PAMAM) dendrimers. Obtained data confirm the PAMAM dendrimer structure proposed by experiments, performed by means of X-ray scattering (SAXS) and quasi-elastic light scattering (QELS) techniques

Free energy from molecular dynamics with multiple constraints

NARCIS (Netherlands)

den Otter, Wouter K.; Briels, Willem J.

2000-01-01

In molecular dynamics simulations of reacting systems, the key step to determining the equilibrium constant and the reaction rate is the calculation of the free energy as a function of the reaction coordinate. Intuitively the derivative of the free energy is equal to the average force needed to

Molecular Dynamics and Bioactivity of a Novel Mutated Human ...

African Journals Online (AJOL)

Keywords: Parathyroid hormone, Mutation prediction, Molecular dynamics, RANKL/OPG, UAMS-32P cell. Tropical .... PTH1R were used as MD simulation starting points. A full-atom ... Values of RMSD, Rg, and potential energy evaluation ...

Classical molecular dynamics simulation of nuclear fuels

International Nuclear Information System (INIS)

Devanathan, R.; Krack, M.; Bertolus, M.

2015-01-01

Molecular dynamics simulation using forces calculated from empirical potentials, commonly called classical molecular dynamics, is well suited to study primary damage production by irradiation, defect interactions with fission gas atoms, gas bubble nucleation, grain boundary effects on defect and gas bubble evolution in nuclear fuel, and the resulting changes in thermomechanical properties. This enables one to obtain insights into fundamental mechanisms governing the behaviour of nuclear fuel, as well as parameters that can be used as inputs for mesoscale models. The interaction potentials used for the force calculations are generated by fitting properties of interest to experimental data and electronic structure calculations (see Chapter 12). We present here the different types of potentials currently available for UO 2 and illustrations of applications to the description of the behaviour of this material under irradiation. The results obtained from the present generation of potentials for UO 2 are qualitatively similar, but quantitatively different. There is a need to refine these existing potentials to provide a better representation of the performance of polycrystalline fuel under a variety of operating conditions, develop models that are equipped to handle deviations from stoichiometry, and validate the models and assumptions used. (authors)

Dynamics and Thermodynamics of Transthyretin Association from Molecular Dynamics Simulations

Directory of Open Access Journals (Sweden)

Cedrix J. Dongmo Foumthuim

2018-01-01

Full Text Available Molecular dynamics simulations are used in this work to probe the structural stability and the dynamics of engineered mutants of transthyretin (TTR, i.e., the double mutant F87M/L110M (MT-TTR and the triple mutant F87M/L110M/S117E (3M-TTR, in relation to wild-type. Free energy analysis from end-point simulations and statistical effective energy functions are used to analyze trajectories, revealing that mutations do not have major impact on protein structure but rather on protein association, shifting the equilibria towards dissociated species. The result is confirmed by the analysis of 3M-TTR which shows dissociation within the first 10 ns of the simulation, indicating that contacts are lost at the dimer-dimer interface, whereas dimers (formed by monomers which pair to form two extended β-sheets appear fairly stable. Overall the simulations provide a detailed view of the dynamics and thermodynamics of wild-type and mutant transthyretins and a rationale of the observed effects.

The chaos and order in nuclear molecular dynamics

International Nuclear Information System (INIS)

Srokowski, T.

1995-01-01

The subject of the presented report is role of chaos in scattering processes in the frame of molecular dynamics. In this model, it is assumed that scattering particles (nuclei) consist of not-interacted components as alpha particles or 12 C, 16 O and 20 Ne clusters. The results show such effects as dynamical in stabilities and fractal structure as well as compound nuclei decay and heavy-ion fusion. The goal of the report is to make the reader more familiar with the chaos model and its application to nuclear phenomena. 157 refs, 40 figs

Dynamics of Oxidation of Aluminum Nanoclusters using Variable Charge Molecular-Dynamics Simulations on Parallel Computers

Science.gov (United States)

Campbell, Timothy; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya; Ogata, Shuji; Rodgers, Stephen

1999-06-01

Oxidation of aluminum nanoclusters is investigated with a parallel molecular-dynamics approach based on dynamic charge transfer among atoms. Structural and dynamic correlations reveal that significant charge transfer gives rise to large negative pressure in the oxide which dominates the positive pressure due to steric forces. As a result, aluminum moves outward and oxygen moves towards the interior of the cluster with the aluminum diffusivity 60% higher than that of oxygen. A stable 40 Å thick amorphous oxide is formed; this is in excellent agreement with experiments.

Sub-discretized surface model with application to contact mechanics in multi-body simulation

Energy Technology Data Exchange (ETDEWEB)

Johnson, S; Williams, J

2008-02-28

The mechanics of contact between rough and imperfectly spherical adhesive powder grains are often complicated by a variety of factors, including several which vary over sub-grain length scales. These include several traction factors that vary spatially over the surface of the individual grains, including high energy electron and acceptor sites (electrostatic), hydrophobic and hydrophilic sites (electrostatic and capillary), surface energy (general adhesion), geometry (van der Waals and mechanical), and elasto-plastic deformation (mechanical). For mechanical deformation and reaction, coupled motions, such as twisting with bending and sliding, as well as surface roughness add an asymmetry to the contact force which invalidates assumptions for popular models of contact, such as the Hertzian and its derivatives, for the non-adhesive case, and the JKR and DMT models for adhesive contacts. Though several contact laws have been offered to ameliorate these drawbacks, they are often constrained to particular loading paths (most often normal loading) and are relatively complicated for computational implementation. This paper offers a simple and general computational method for augmenting contact law predictions in multi-body simulations through characterization of the contact surfaces using a hierarchically-defined surface sub-discretization. For the case of adhesive contact between powder grains in low stress regimes, this technique can allow a variety of existing contact laws to be resolved across scales, allowing for moments and torques about the contact area as well as normal and tangential tractions to be resolved. This is especially useful for multi-body simulation applications where the modeler desires statistical distributions and calibration for parameters in contact laws commonly used for resolving near-surface contact mechanics. The approach is verified against analytical results for the case of rough, elastic spheres.

Integrating atomistic molecular dynamics simulations, experiments and network analysis to study protein dynamics: strength in unity

Directory of Open Access Journals (Sweden)

Elena ePapaleo

2015-05-01

Full Text Available In the last years, we have been observing remarkable improvements in the field of protein dynamics. Indeed, we can now study protein dynamics in atomistic details over several timescales with a rich portfolio of experimental and computational techniques. On one side, this provides us with the possibility to validate simulation methods and physical models against a broad range of experimental observables. On the other side, it also allows a complementary and comprehensive view on protein structure and dynamics. What is needed now is a better understanding of the link between the dynamic properties that we observe and the functional properties of these important cellular machines. To make progresses in this direction, we need to improve the physical models used to describe proteins and solvent in molecular dynamics, as well as to strengthen the integration of experiments and simulations to overcome their own limitations. Moreover, now that we have the means to study protein dynamics in great details, we need new tools to understand the information embedded in the protein ensembles and in their dynamic signature. With this aim in mind, we should enrich the current tools for analysis of biomolecular simulations with attention to the effects that can be propagated over long distances and are often associated to important biological functions. In this context, approaches inspired by network analysis can make an important contribution to the analysis of molecular dynamics simulations.

Fermionic molecular dynamics for ground states and collisions of nuclei

International Nuclear Information System (INIS)

Feldmeier, H.; Bieler, K.; Schnack, J.

1994-08-01

The antisymmetric many-body trial state which describes a system of interacting fermions is parametrized in terms of localized wave packets. The equations of motion are derived from the time-dependent quantum variational principle. The resulting Fermionic Molecular Dynamics (FMD) equations include a wide range of semi-quantal to classical physics extending from deformed Hartree-Fock theory to Newtonian molecular dynamics. Conservation laws are discussed in connection with the choice of the trial state. The model is applied to heavy-ion collisions with which its basic features are illustrated. The results show a great variety of phenomena including deeply inelastic collisions, fusion, incomplete fusion, fragmentation, neck emission, promptly emitted nucleons and evaporation. (orig.)

Emission spectroscopic studies on dynamics of molecular excitation and dissociation by controlled electron impact

International Nuclear Information System (INIS)

Ogawa, Teiichiro

1986-01-01

Emission spectrum by controlled electron impact has been a successful technique for the investigation of molecular dynamics. (1) Molecular excitation. Aromatic molecules give an optical emission similar to fluorescence. However, as is shown by the vibrational structure and the electron energy dependence of benzene emission, its excitation process is not necessarily optical. Some aliphatic molecules also exhibit an emission band at the ultraviolet region. (2) Molecular dissociation. Analysis of the Doppler profile, the threshold energy, the excitation function and the isotope effect of the atomic emission produced in electron-molecule collisions has clarified the dynamics of the molecular dissociation. Especially the Doppler profile has given the translational energy distribution of the fragment atom, which is very useful to disclose the potential energy curve. Its angular dependence has recently found to allow determination of the symmetry of the intermediate excited state and the magnetic sublevel distribution of the fragment atom. These finding has revealed detailed state-to-state dynamics of the molecular dissociation. (author)

Effects of temperature and isotopic substitution on electron attachment dynamics of guanine–cytosine base pair: Ring-polymer and classical molecular dynamics simulations

International Nuclear Information System (INIS)

Minoshima, Yusuke; Seki, Yusuke; Takayanagi, Toshiyuki; Shiga, Motoyuki

2016-01-01

Highlights: • Dynamics of excess electron attachment to guanine–cytosine base pair. • Ring-polymer and classical molecular dynamics simulations are performed. • Temperature and isotope substitution effects are investigated. - Abstract: The dynamical process of electron attachment to a guanine–cytosine pair in the normal (h-GC) and deuterated (d-GC) forms has been studied theoretically by semiclassical ring-polymer molecular dynamics (RPMD) simulations using the empirical valence bond model. The initially formed dipole-bound anion is converted rapidly to the valence-bound anion within about 0.1 ps in both h-GC and d-GC. However, the subsequent proton transfer in h-GC occurs with a rate five times greater than the deuteron transfer in d-GC. The change of rates with isotopic substitution and temperature variation in the RPMD simulations are quantitatively and qualitatively different from those in the classical molecular dynamics (MD) simulations, demonstrating the importance of nuclear quantum effects on the dynamics of this system.

Effects of temperature and isotopic substitution on electron attachment dynamics of guanine–cytosine base pair: Ring-polymer and classical molecular dynamics simulations

Energy Technology Data Exchange (ETDEWEB)

Minoshima, Yusuke; Seki, Yusuke [Department of Chemistry, Saitama University, 255 Shimo-Okubo, Sakura-ku, Saitama City, Saitama 338-8570 (Japan); Takayanagi, Toshiyuki, E-mail: tako@mail.saitama-u.ac.jp [Department of Chemistry, Saitama University, 255 Shimo-Okubo, Sakura-ku, Saitama City, Saitama 338-8570 (Japan); Shiga, Motoyuki [Center for Computational Science and E-Systems, Japan Atomic Energy Agency, 148-4, Kashiwanoha Campus, 178-4 Wakashiba, Kashiwa, Chiba 277-0871 (Japan)

2016-06-15

Highlights: • Dynamics of excess electron attachment to guanine–cytosine base pair. • Ring-polymer and classical molecular dynamics simulations are performed. • Temperature and isotope substitution effects are investigated. - Abstract: The dynamical process of electron attachment to a guanine–cytosine pair in the normal (h-GC) and deuterated (d-GC) forms has been studied theoretically by semiclassical ring-polymer molecular dynamics (RPMD) simulations using the empirical valence bond model. The initially formed dipole-bound anion is converted rapidly to the valence-bound anion within about 0.1 ps in both h-GC and d-GC. However, the subsequent proton transfer in h-GC occurs with a rate five times greater than the deuteron transfer in d-GC. The change of rates with isotopic substitution and temperature variation in the RPMD simulations are quantitatively and qualitatively different from those in the classical molecular dynamics (MD) simulations, demonstrating the importance of nuclear quantum effects on the dynamics of this system.

Molecular dynamics simulation of a chemical reaction

International Nuclear Information System (INIS)

Gorecki, J.; Gryko, J.

1988-06-01

Molecular dynamics is used to study the chemical reaction A+A→B+B. It is shown that the reaction rate constant follows the Arrhenius law both for Lennard-Jones and hard sphere interaction potentials between substrate particles. A. For the denser systems the reaction rate is proportional to the value of the radial distribution function at the contact point of two hard spheres. 10 refs, 4 figs

Finite Element Multibody Simulation of a Breathing Crack in a Rotor with a Cohesive Zone Model

OpenAIRE

Liong, Rugerri Toni; Proppe, Carsten

2013-01-01

The breathing mechanism of a transversely cracked shaft and its influence on a rotor system that appears due to shaft weight and inertia forces is studied. The presence of a crack reduces the stiffness of the rotor system and introduces a stiffness variation during the revolution of the shaft. Here, 3D finite element (FE) model and multibody simulation (MBS) are introduced to predict and to analyse the breathing mechanism on a transverse cracked shaft. It is based on a cohesive zone model (CZ...

Photocatalytic oxidation dynamics of acetone on TiO2: tight-binding quantum chemical molecular dynamics study

International Nuclear Information System (INIS)

Lv Chen; Wang Xiaojing; Agalya, Govindasamy; Koyama, Michihisa; Kubo, Momoji; Miyamoto, Akira

2005-01-01

The clarification of the excited states dynamics on TiO 2 surface is important subject for the design of the highly active photocatalysts. In the present study, we applied our novel tight-binding quantum chemical molecular dynamics method to the investigation on the photocatalytic oxidation dynamics of acetone by photogenerated OH radicals on the hydrated anatase TiO 2 surface. The elucidated photocatalytic reaction mechanism strongly supports the previous experimental proposal and finally the effectiveness of our new approach for the clarification of the photocatalytic reaction dynamics employing the large simulation model was confirmed

On the modeling of the intervertebral joint in multibody models for the spine

International Nuclear Information System (INIS)

Christophy, Miguel; Curtin, Maurice; Faruk Senan, Nur Adila; Lotz, Jeffrey C.; O’Reilly, Oliver M.

2013-01-01

The need to develop feasible computational musculoskeletal models of the spine has led to the development of several multibody models. Central features in these works are models for the ligaments, muscles, and intervertebral joint. The purpose of the present paper is to show how experimental measurements of joint stiffnesses can be properly incorporated using a bushing element. The required refinements to existing bushing force functions in musculoskeletal software platforms are discussed and further implemented using a SpineBushing element specific to the intervertebral joint. Four simple lumbar spine models are then used to illustrate the accompanying improvements. Electronic supplemental material for this article includes a complementary review of formulations of stiffness matrices for the intervertebral joint

Charge-dependent conformations and dynamics of pamam dendrimers revealed by neutron scattering and molecular dynamics

Science.gov (United States)

Wu, Bin

Neutron scattering and fully atomistic molecular dynamics (MD) are employed to investigate the structural and dynamical properties of polyamidoamine (PAMAM) dendrimers with ethylenediamine (EDA) core under various charge conditions. Regarding to the conformational characteristics, we focus on scrutinizing density profile evolution of PAMAM dendrimers as the molecular charge of dendrimer increases from neutral state to highly charged condition. It should be noted that within the context of small angle neutron scattering (SANS), the dendrimers are composed of hydrocarbon component (dry part) and the penetrating water molecules. Though there have been SANS experiments that studied the charge-dependent structural change of PAMAM dendrimers, their results were limited to the collective behavior of the aforementioned two parts. This study is devoted to deepen the understanding towards the structural responsiveness of intra-molecular polymeric and hydration parts separately through advanced contrast variation SANS data analysis scheme available recently and unravel the governing principles through coupling with MD simulations. Two kinds of acids, namely hydrochloric and sulfuric acids, are utilized to tune the pH condition and hence the molecular charge. As far as the dynamical properties, we target at understanding the underlying mechanism that leads to segmental dynamic enhancement observed from quasielstic neutron scattering (QENS) experiment previously. PAMAM dendrimers have a wealth of potential applications, such as drug delivery agency, energy harvesting medium, and light emitting diodes. More importantly, it is regarded as an ideal system to test many theoretical predictions since dendrimers conjugate both colloid-like globular shape and polymer-like flexible chains. This Ph.D. research addresses two main challenges in studying PAMAM dendrimers. Even though neutron scattering is an ideal tool to study this PAMAM dendrimer solution due to its matching temporal and

Multilevel summation with B-spline interpolation for pairwise interactions in molecular dynamics simulations

International Nuclear Information System (INIS)

Hardy, David J.; Schulten, Klaus; Wolff, Matthew A.; Skeel, Robert D.; Xia, Jianlin

2016-01-01

The multilevel summation method for calculating electrostatic interactions in molecular dynamics simulations constructs an approximation to a pairwise interaction kernel and its gradient, which can be evaluated at a cost that scales linearly with the number of atoms. The method smoothly splits the kernel into a sum of partial kernels of increasing range and decreasing variability with the longer-range parts interpolated from grids of increasing coarseness. Multilevel summation is especially appropriate in the context of dynamics and minimization, because it can produce continuous gradients. This article explores the use of B-splines to increase the accuracy of the multilevel summation method (for nonperiodic boundaries) without incurring additional computation other than a preprocessing step (whose cost also scales linearly). To obtain accurate results efficiently involves technical difficulties, which are overcome by a novel preprocessing algorithm. Numerical experiments demonstrate that the resulting method offers substantial improvements in accuracy and that its performance is competitive with an implementation of the fast multipole method in general and markedly better for Hamiltonian formulations of molecular dynamics. The improvement is great enough to establish multilevel summation as a serious contender for calculating pairwise interactions in molecular dynamics simulations. In particular, the method appears to be uniquely capable for molecular dynamics in two situations, nonperiodic boundary conditions and massively parallel computation, where the fast Fourier transform employed in the particle–mesh Ewald method falls short.

Analyzing the Molecular Kinetics of Water Spreading on Hydrophobic Surfaces via Molecular Dynamics Simulation.

Science.gov (United States)

Zhao, Lei; Cheng, Jiangtao

2017-09-07

In this paper, we report molecular kinetic analyses of water spreading on hydrophobic surfaces via molecular dynamics simulation. The hydrophobic surfaces are composed of amorphous polytetrafluoroethylene (PTFE) with a static contact angle of ~112.4° for water. On the basis of the molecular kinetic theory (MKT), the influences of both viscous damping and solid-liquid retarding were analyzed in evaluating contact line friction, which characterizes the frictional force on the contact line. The unit displacement length on PTFE was estimated to be ~0.621 nm and is ~4 times as long as the bond length of C-C backbone. The static friction coefficient was found to be ~[Formula: see text] Pa·s, which is on the same order of magnitude as the dynamic viscosity of water, and increases with the droplet size. A nondimensional number defined by the ratio of the standard deviation of wetting velocity to the characteristic wetting velocity was put forward to signify the strength of the inherent contact line fluctuation and unveil the mechanism of enhanced energy dissipation in nanoscale, whereas such effect would become insignificant in macroscale. Moreover, regarding a liquid droplet on hydrophobic or superhydrophobic surfaces, an approximate solution to the base radius development was derived by an asymptotic expansion approach.

Stereochemical errors and their implications for molecular dynamics simulations

Directory of Open Access Journals (Sweden)

Freddolino Peter L

2011-05-01

Full Text Available Abstract Background Biological molecules are often asymmetric with respect to stereochemistry, and correct stereochemistry is essential to their function. Molecular dynamics simulations of biomolecules have increasingly become an integral part of biophysical research. However, stereochemical errors in biomolecular structures can have a dramatic impact on the results of simulations. Results Here we illustrate the effects that chirality and peptide bond configuration flips may have on the secondary structure of proteins throughout a simulation. We also analyze the most common sources of stereochemical errors in biomolecular structures and present software tools to identify, correct, and prevent stereochemical errors in molecular dynamics simulations of biomolecules. Conclusions Use of the tools presented here should become a standard step in the preparation of biomolecular simulations and in the generation of predicted structural models for proteins and nucleic acids.

In situ diffraction profile analysis during tensile deformation motivated by molecular dynamics

International Nuclear Information System (INIS)

Van Swygenhoven, H.; Budrovic, Z.; Derlet, P.M.; Froseth, A.G.; Van Petegem, S.

2005-01-01

Molecular dynamics simulations can provide insight into the slip mechanism at the atomic scale and suggest that in nanocrystalline metals dislocations are nucleated and absorbed by the grain boundaries. However, this technique is limited by very short simulation times. Using suggestions from molecular dynamics, we have developed a new in situ X-ray diffraction technique wherein the profile analysis of several Bragg diffraction peaks during tensile deformation is possible. Combining experiment and careful structural analysis the results confirm the suggestions from atomistic simulations

Multiscale simulations of anisotropic particles combining molecular dynamics and Green's function reaction dynamics

Science.gov (United States)

Vijaykumar, Adithya; Ouldridge, Thomas E.; ten Wolde, Pieter Rein; Bolhuis, Peter G.

2017-03-01

The modeling of complex reaction-diffusion processes in, for instance, cellular biochemical networks or self-assembling soft matter can be tremendously sped up by employing a multiscale algorithm which combines the mesoscopic Green's Function Reaction Dynamics (GFRD) method with explicit stochastic Brownian, Langevin, or deterministic molecular dynamics to treat reactants at the microscopic scale [A. Vijaykumar, P. G. Bolhuis, and P. R. ten Wolde, J. Chem. Phys. 143, 214102 (2015)]. Here we extend this multiscale MD-GFRD approach to include the orientational dynamics that is crucial to describe the anisotropic interactions often prevalent in biomolecular systems. We present the novel algorithm focusing on Brownian dynamics only, although the methodology is generic. We illustrate the novel algorithm using a simple patchy particle model. After validation of the algorithm, we discuss its performance. The rotational Brownian dynamics MD-GFRD multiscale method will open up the possibility for large scale simulations of protein signalling networks.

A molecular dynamics algorithm for simulation of field theories in the canonical ensemble

International Nuclear Information System (INIS)

Kogut, J.B.; Sinclair, D.K.

1986-01-01

We add a single scalar degree of freedom (''demon'') to the microcanonical ensemble which converts its molecular dynamics into a simulation method for the canonical ensemble (euclidean path integral) of the underlying field theory. This generalization of the microcanonical molecular dynamics algorithm simulates the field theory at fixed coupling with a completely deterministic procedure. We discuss the finite size effects of the method, the equipartition theorem and ergodicity. The method is applied to the planar model in two dimensions and SU(3) lattice gauge theory with four species of light, dynamical quarks in four dimensions. The method is much less sensitive to its discrete time step than conventional Langevin equation simulations of the canonical ensemble. The method is a straightforward generalization of a procedure introduced by S. Nose for molecular physics. (orig.)

Statistical Measures to Quantify Similarity between Molecular Dynamics Simulation Trajectories

Directory of Open Access Journals (Sweden)

Jenny Farmer

2017-11-01

Full Text Available Molecular dynamics simulation is commonly employed to explore protein dynamics. Despite the disparate timescales between functional mechanisms and molecular dynamics (MD trajectories, functional differences are often inferred from differences in conformational ensembles between two proteins in structure-function studies that investigate the effect of mutations. A common measure to quantify differences in dynamics is the root mean square fluctuation (RMSF about the average position of residues defined by C α -atoms. Using six MD trajectories describing three native/mutant pairs of beta-lactamase, we make comparisons with additional measures that include Jensen-Shannon, modifications of Kullback-Leibler divergence, and local p-values from 1-sample Kolmogorov-Smirnov tests. These additional measures require knowing a probability density function, which we estimate by using a nonparametric maximum entropy method that quantifies rare events well. The same measures are applied to distance fluctuations between C α -atom pairs. Results from several implementations for quantitative comparison of a pair of MD trajectories are made based on fluctuations for on-residue and residue-residue local dynamics. We conclude that there is almost always a statistically significant difference between pairs of 100 ns all-atom simulations on moderate-sized proteins as evident from extraordinarily low p-values.

Liquid-vapor coexistence by molecular dynamics simulation

International Nuclear Information System (INIS)

Baranyai, Andras; Cummings, Peter T.

2000-01-01

We present a simple and consistent molecular dynamics algorithm for determining the equilibrium properties of a bulk liquid and its coexisting vapor phase. The simulation follows the dynamics of the two systems simultaneously while maintaining the volume and the number of particles of the composite system fixed. The thermostat can constrain either the total energy or the temperature at a desired value. Division of the extensive properties between the two phases is governed by the difference of the corresponding intensive state variables. Particle numbers are continuous variables and vary only in virtual sense, i.e., the real sizes of the two systems are the same and do not change during the course of the simulation. Calculation of the chemical potential is separate from the dynamics; thus, one can replace the particle exchange step with other method if it improves the efficiency of the code. (c) 2000 American Institute of Physics

Comparative Investigation of Normal Modes and Molecular Dynamics of Hepatitis C NS5B Protein

International Nuclear Information System (INIS)

Asafi, M S; Tekpinar, M; Yildirim, A

2016-01-01

Understanding dynamics of proteins has many practical implications in terms of finding a cure for many protein related diseases. Normal mode analysis and molecular dynamics methods are widely used physics-based computational methods for investigating dynamics of proteins. In this work, we studied dynamics of Hepatitis C NS5B protein with molecular dynamics and normal mode analysis. Principal components obtained from a 100 nanoseconds molecular dynamics simulation show good overlaps with normal modes calculated with a coarse-grained elastic network model. Coarse-grained normal mode analysis takes at least an order of magnitude shorter time. Encouraged by this good overlaps and short computation times, we analyzed further low frequency normal modes of Hepatitis C NS5B. Motion directions and average spatial fluctuations have been analyzed in detail. Finally, biological implications of these motions in drug design efforts against Hepatitis C infections have been elaborated. (paper)

Molecular dynamics simulation of ribosome jam

KAUST Repository

Matsumoto, Shigenori

2011-09-01

We propose a coarse-grained molecular dynamics model of ribosome molecules to study the dependence of translation process on environmental parameters. We found the model exhibits traffic jam property, which is consistent with an ASEP model. We estimated the influence of the temperature and concentration of molecules on the hopping probability used in the ASEP model. Our model can also treat environmental effects on the translation process that cannot be explained by such cellular automaton models. © 2010 Elsevier B.V. All rights reserved.

Structure and dynamics of photosynthetic proteins studied by neutron scattering and molecular dynamic simulation

International Nuclear Information System (INIS)

Dellerue, Serge

2000-01-01

Understand the structure-dynamics-function relation in the case of proteins is essential. But few experimental techniques allow to have access to knowledge of fast internal movements of biological macromolecules. With the neutron scattering method, it has been possible to study the reorientation dynamics of side chains and of polypeptide skeleton for two proteins in terms of water or detergent and of temperature. With the use of the molecular dynamics method, essential for completing and interpreting the experimental data, it has been possible to assess the different contributions of the whole structure of proteins to the overall dynamics. It has been shown that the polypeptide skeleton presents an energy relaxation comparable to those of the side chains. Moreover, it has been explained that the protein dynamics can only be understood in terms of relaxation time distribution. (author) [fr

The Design, Synthesis, and Study of Solid-State Molecular Rotors: Structure/Function Relationships for Condensed-Phase Anisotropic Dynamics

Science.gov (United States)

Vogelsberg, Cortnie Sue

Amphidynamic crystals are an extremely promising platform for the development of artificial molecular machines and stimuli-responsive materials. In analogy to skeletal muscle, their function will rely upon the collective operation of many densely packed molecular machines (i.e. actin-bound myosin) that are self-assembled in a highly organized anisotropic medium. By choosing lattice-forming elements and moving "parts" with specific functionalities, individual molecular machines may be synthesized and self-assembled in order to carry out desirable functions. In recent years, efforts in the design of amphidynamic materials based on molecular gyroscopes and compasses have shown that a certain amount of free volume is essential to facilitate internal rotation and reorientation within a crystal. In order to further establish structure/function relationships to advance the development of increasingly complex molecular machinery, molecular rotors and a molecular "spinning" top were synthesized and incorporated into a variety of solid-state architectures with different degrees of periodicity, dimensionality, and free volume. Specifically, lamellar molecular crystals, hierarchically ordered periodic mesoporous organosilicas, and metal-organic frameworks were targeted for the development of solid-state molecular machines. Using an array of solid-state nuclear magnetic resonance spectroscopy techniques, the dynamic properties of these novel molecular machine assemblies were determined and correlated with their corresponding structural features. It was found that architecture type has a profound influence on functional dynamics. The study of layered molecular crystals, composed of either molecular rotors or "spinning" tops, probed functional dynamics within dense, highly organized environments. From their study, it was discovered that: 1) crystallographically distinct sites may be utilized to differentiate machine function, 2) halogen bonding interactions are sufficiently

POLYANA-A tool for the calculation of molecular radial distribution functions based on Molecular Dynamics trajectories

Science.gov (United States)

Dimitroulis, Christos; Raptis, Theophanes; Raptis, Vasilios

2015-12-01

We present an application for the calculation of radial distribution functions for molecular centres of mass, based on trajectories generated by molecular simulation methods (Molecular Dynamics, Monte Carlo). When designing this application, the emphasis was placed on ease of use as well as ease of further development. In its current version, the program can read trajectories generated by the well-known DL_POLY package, but it can be easily extended to handle other formats. It is also very easy to 'hack' the program so it can compute intermolecular radial distribution functions for groups of interaction sites rather than whole molecules.

Molecular Dynamics with Helical Periodic Boundary Conditions

Czech Academy of Sciences Publication Activity Database

Kessler, Jiří; Bouř, Petr

2014-01-01

Roč. 35, č. 21 (2014), s. 1552-1559 ISSN 0192-8651 R&D Projects: GA ČR GAP208/11/0105; GA MŠk(CZ) LH11033 Grant - others:GA AV ČR(CZ) M200551205; GA MŠk(CZ) LM2010005 Institutional support: RVO:61388963 Keywords : periodic boundary conditions * helical symmetry * molecular dynamics * protein structure * amyloid fibrils Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.589, year: 2014

Nonequilibrium and generalized-ensemble molecular dynamics simulations for amyloid fibril

Energy Technology Data Exchange (ETDEWEB)

Okumura, Hisashi [Research Center for Computational Science, Institute for Molecular Science, Okazaki, Aichi 444-8585 (Japan); Department of Structural Molecular Science, The Graduate University for Advanced Studies, Okazaki, Aichi 444-8585 (Japan)

2015-12-31

Amyloids are insoluble and misfolded fibrous protein aggregates and associated with more than 20 serious human diseases. We perform all-atom molecular dynamics simulations of amyloid fibril assembly and disassembly.

Olefin Metathesis in Peptidomimetics, Dynamic Combinatorial Chemistry, and Molecular Imprinting

National Research Council Canada - National Science Library

Low, Tammy K

2006-01-01

.... Our research goals consisted of employing olefin metathesis in the synthesis of peptidomimetics, and studying the feasibility of this method in dynamic combinatorial chemistry and molecular imprinting of nerve agents...

Optimal dynamic performance for high-precision actuators/stages

International Nuclear Information System (INIS)

Preissner, C.; Lee, S.-H.; Royston, T. J.; Shu, D.

2002-01-01

System dynamic performance of actuator/stage groups, such as those found in optical instrument positioning systems and other high-precision applications, is dependent upon both individual component behavior and the system configuration. Experimental modal analysis techniques were implemented to determine the six degree of freedom stiffnesses and damping for individual actuator components. These experimental data were then used in a multibody dynamic computer model to investigate the effect of stage group configuration. Running the computer model through the possible stage configurations and observing the predicted vibratory response determined the optimal stage group configuration. Configuration optimization can be performed for any group of stages, provided there is stiffness and damping data available for the constituent pieces

Modification of -Adenosyl--Homocysteine as Inhibitor of Nonstructural Protein 5 Methyltransferase Dengue Virus Through Molecular Docking and Molecular Dynamics Simulation

Directory of Open Access Journals (Sweden)

Usman Sumo Friend Tambunan

2017-04-01

Full Text Available Dengue fever is still a major threat worldwide, approximately threatening two-fifths of the world’s population in tropical and subtropical countries. Nonstructural protein 5 (NS5 methyltransferase enzyme plays a vital role in the process of messenger RNA capping of dengue by transferring methyl groups from S -adenosyl- l -methionine to N7 atom of the guanine bases of RNA and the RNA ribose group of 2′OH, resulting in S -adenosyl- l -homocysteine (SAH. The modification of SAH compound was screened using molecular docking and molecular dynamics simulation, along with computational ADME-Tox (absorption, distribution, metabolism, excretion, and toxicity test. The 2 simulations were performed using Molecular Operating Environment (MOE 2008.10 software, whereas the ADME-Tox test was performed using various software. The modification of SAH compound was done using several functional groups that possess different polarities and properties, resulting in 3460 ligands to be docked. After conducting docking simulation, we earned 3 best ligands (SAH-M331, SAH-M2696, and SAH-M1356 based on ΔG binding and molecular interactions, which show better results than the standard ligands. Moreover, the results of molecular dynamics simulation show that the best ligands are still able to maintain the active site residue interaction with the binding site until the end of the simulation. After a series of molecular docking and molecular dynamics simulation were performed, we concluded that SAH-M1356 ligand is the most potential SAH-based compound to inhibit NS5 methyltransferase enzyme for treating dengue fever.

Molecular dynamics in high electric fields

International Nuclear Information System (INIS)

Apostol, M.; Cune, L.C.

2016-01-01

Highlights: • New method for rotation molecular spectra in high electric fields. • Parametric resonances – new features in spectra. • New elementary excitations in polar solids from dipolar interaction (“dipolons”). • Discussion about a possible origin of the ferroelectricity from dipolar interactions. - Abstract: Molecular rotation spectra, generated by the coupling of the molecular electric-dipole moments to an external time-dependent electric field, are discussed in a few particular conditions which can be of some experimental interest. First, the spherical-pendulum molecular model is reviewed, with the aim of introducing an approximate method which consists in the separation of the azimuthal and zenithal motions. Second, rotation spectra are considered in the presence of a static electric field. Two particular cases are analyzed, corresponding to strong and weak fields. In both cases the classical motion of the dipoles consists of rotations and vibrations about equilibrium positions; this motion may exhibit parametric resonances. For strong fields a large macroscopic electric polarization may appear. This situation may be relevant for polar matter (like pyroelectrics, ferroelectrics), or for heavy impurities embedded in a polar solid. The dipolar interaction is analyzed in polar condensed matter, where it is shown that new polarization modes appear for a spontaneous macroscopic electric polarization (these modes are tentatively called “dipolons”); one of the polarization modes is related to parametric resonances. The extension of these considerations to magnetic dipoles is briefly discussed. The treatment is extended to strong electric fields which oscillate with a high frequency, as those provided by high-power lasers. It is shown that the effect of such fields on molecular dynamics is governed by a much weaker, effective, renormalized, static electric field.

Error-transparent evolution: the ability of multi-body interactions to bypass decoherence

International Nuclear Information System (INIS)

Vy, Os; Jacobs, Kurt; Wang Xiaoting

2013-01-01

We observe that multi-body interactions, unlike two-body interactions, can implement any unitary operation on an encoded system in such a way that the evolution is uninterrupted by noise that the encoding is designed to protect against. Such ‘error-transparent’ evolution is distinct from that usually considered in quantum computing, as the latter is merely correctable. We prove that the minimum body-ness required to protect (i) a qubit from a single type of Pauli error, (ii) a target qubit from a controller with such errors and (iii) a single qubit from all errors is three-body, four-body and five-body, respectively. We also discuss applications to computing, coherent feedback control and quantum metrology. Finally, we evaluate the performance of error-transparent evolution for some examples using numerical simulations. (paper)

Physical properties of Cu nanoparticles: A molecular dynamics study

International Nuclear Information System (INIS)

Kart, H.H.; Yildirim, H.; Ozdemir Kart, S.; Çağin, T.

2014-01-01

Thermodynamical, structural and dynamical properties of Cu nanoparticles are investigated by using Molecular Dynamics (MD) simulations at various temperatures. In this work, MD simulations of the Cu-nanoparticles are performed by means of the MPiSiM codes by utilizing from Quantum Sutton-Chen (Q-SC) many-body force potential to define the interactions between the Cu atoms. The diameters of the copper nanoparticles are varied from 2 nm to 10 nm. MD simulations of Cu nanoparticles are carried out at low and high temperatures to study solid and liquid properties of Cu nanoparticles. Simulation results such as melting point, radial distribution function are compared with the available experimental bulk results. Radial distribution function, mean square displacement, diffusion coefficient, Lindemann index and Honeycutt–Andersen index are also calculated for estimating the melting point of the Copper nanoparticles. - Highlights: • Solid and liquid properties of Cu nanoparticles are studied. • Molecular dynamics utilizing the Quantum Sutton Chen potential is used in this work. • Melting temperatures of nanoparticles are strongly depended on nanoparticle sizes. • Heat capacity, radial distribution function and diffusion coefficients are studied. • Structures of nanoparticles are analyzed by Lindemann and Honeycutt–Andersen index

Huge-scale molecular dynamics simulation of multibubble nuclei

KAUST Repository

Watanabe, Hiroshi

2013-12-01

We have developed molecular dynamics codes for a short-range interaction potential that adopt both the flat-MPI and MPI/OpenMP hybrid parallelizations on the basis of a full domain decomposition strategy. Benchmark simulations involving up to 38.4 billion Lennard-Jones particles were performed on Fujitsu PRIMEHPC FX10, consisting of 4800 SPARC64 IXfx 1.848 GHz processors, at the Information Technology Center of the University of Tokyo, and a performance of 193 teraflops was achieved, which corresponds to a 17.0% execution efficiency. Cavitation processes were also simulated on PRIMEHPC FX10 and SGI Altix ICE 8400EX at the Institute of Solid State Physics of the University of Tokyo, which involved 1.45 billion and 22.9 million particles, respectively. Ostwald-like ripening was observed after the multibubble nuclei. Our results demonstrate that direct simulations of multiscale phenomena involving phase transitions from the atomic scale are possible and that the molecular dynamics method is a promising method that can be applied to petascale computers. © 2013 Elsevier B.V. All rights reserved.

Molecular dynamics of the structure and thermodynamics of dusty ...

African Journals Online (AJOL)

The static structure and thermodynamic properties of two-dimensional dusty plasma are analyzed for some typical values of coupling and screening parameters using classical molecular dynamics. Radial distribution function and static structure factor are computed. The radial distribution functions display the typical ...

Multiscale Molecular Dynamics Model for Heterogeneous Charged Systems

Science.gov (United States)

Stanton, L. G.; Glosli, J. N.; Murillo, M. S.

2018-04-01

Modeling matter across large length scales and timescales using molecular dynamics simulations poses significant challenges. These challenges are typically addressed through the use of precomputed pair potentials that depend on thermodynamic properties like temperature and density; however, many scenarios of interest involve spatiotemporal variations in these properties, and such variations can violate assumptions made in constructing these potentials, thus precluding their use. In particular, when a system is strongly heterogeneous, most of the usual simplifying assumptions (e.g., spherical potentials) do not apply. Here, we present a multiscale approach to orbital-free density functional theory molecular dynamics (OFDFT-MD) simulations that bridges atomic, interionic, and continuum length scales to allow for variations in hydrodynamic quantities in a consistent way. Our multiscale approach enables simulations on the order of micron length scales and 10's of picosecond timescales, which exceeds current OFDFT-MD simulations by many orders of magnitude. This new capability is then used to study the heterogeneous, nonequilibrium dynamics of a heated interface characteristic of an inertial-confinement-fusion capsule containing a plastic ablator near a fuel layer composed of deuterium-tritium ice. At these scales, fundamental assumptions of continuum models are explored; features such as the separation of the momentum fields among the species and strong hydrogen jetting from the plastic into the fuel region are observed, which had previously not been seen in hydrodynamic simulations.

Lipid Configurations from Molecular Dynamics Simulations

DEFF Research Database (Denmark)

Pezeshkian, Weria; Khandelia, Himanshu; Marsh, Derek

2018-01-01

of dihedral angles in palmitoyl-oleoyl phosphatidylcholine from molecular dynamics simulations of hydrated fluid bilayer membranes. We compare results from the widely used lipid force field of Berger et al. with those from the most recent C36 release of the CHARMM force field for lipids. Only the CHARMM force......The extent to which current force fields faithfully reproduce conformational properties of lipids in bilayer membranes, and whether these reflect the structural principles established for phospholipids in bilayer crystals, are central to biomembrane simulations. We determine the distribution...

Molecular dynamics studies of actinide nitrides

International Nuclear Information System (INIS)

Kurosaki, Ken; Uno, Masayoshi; Yamanaka, Shinsuke; Minato, Kazuo

2004-01-01

The molecular dynamics (MD) calculation was performed for actinide nitrides (UN, NpN, and PuN) in the temperature range from 300 to 2800 K to evaluate the physical properties viz., the lattice parameter, thermal expansion coefficient, compressibility, and heat capacity. The Morse-type potential function added to the Busing-Ida type potential was employed for the ionic interactions. The interatomic potential parameters were determined by fitting to the experimental data of the lattice parameter. The usefulness and applicability of the MD method to evaluate the physical properties of actinide nitrides were studied. (author)

Molecular dynamics of surfactant protein C

DEFF Research Database (Denmark)

Ramírez, Eunice; Santana, Alberto; Cruz, Anthony

2006-01-01

Surfactant protein C (SP-C) is a membrane-associated protein essential for normal respiration. It has been found that the alpha-helix form of SP-C can undergo, under certain conditions, a transformation from an alpha-helix to a beta-strand conformation that closely resembles amyloid fibrils, which...... are possible contributors to the pathogenesis of pulmonary alveolar proteinosis. Molecular dynamics simulations using the NAMD2 package were performed for systems containing from one to seven SP-C molecules to study their behavior in water. The results of our simulations show that unfolding of the protein...

Temperature dependent dynamics of DegP-trimer: A molecular dynamics study

Directory of Open Access Journals (Sweden)

Nivedita Rai

2015-01-01

Full Text Available DegP is a heat shock protein from high temperature requirement protease A family, which reacts to the environmental stress conditions in an ATP independent way. The objective of the present analysis emerged from the temperature dependent functional diversity of DegP between chaperonic and protease activities at temperatures below and above 28 °C, respectively. DegP is a multimeric protein and the minimal functional unit, DegP-trimer, is of great importance in understanding the DegP pathway. The structural aspects of DegP-trimer with respect to temperature variation have been studied using molecular dynamics simulations (for 100 ns and principal component analysis to highlight the temperature dependent dynamics facilitating its functional diversity. The DegP-trimer revealed a pronounced dynamics at both 280 and 320 K, when compared to the dynamics observed at 300 K. The LA loop is identified as the highly flexible region during dynamics and at extreme temperatures, the residues 46–80 of LA loop express a flip towards right (at 280 and left ( at 320 K with respect to the fixed β-sheet connecting the LA loop of protease for which Phe46 acts as one of the key residues. Such dynamics of LA loop facilitates inter-monomeric interaction with the PDZ1 domain of the neighbouring monomer and explains its active participation when DegP exists as trimer. Hence, the LA loop mediated dynamics of DegP-trimer is expected to provide further insight into the temperature dependent dynamics of DegP towards the understanding of its assembly and functional diversity in the presence of substrate.

The dance of molecules: new dynamical perspectives on highly excited molecular vibrations.

Science.gov (United States)

Kellman, Michael E; Tyng, Vivian

2007-04-01

At low energies, molecular vibrational motion is described by the normal modes model. This model breaks down at higher energy, with strong coupling between normal modes and onset of chaotic dynamics. New anharmonic modes are born in bifurcations, or branchings of the normal modes. Knowledge of these new modes is obtained through the window of frequency-domain spectroscopy, using techniques of nonlinear classical dynamics. It may soon be possible to "watch" molecular rearrangement reactions spectroscopically. Connections are being made with reaction rate theories, condensed phase systems, and motions of electrons in quantum dots.

Distance-Based Configurational Entropy of Proteins from Molecular Dynamics Simulations.

Science.gov (United States)

Fogolari, Federico; Corazza, Alessandra; Fortuna, Sara; Soler, Miguel Angel; VanSchouwen, Bryan; Brancolini, Giorgia; Corni, Stefano; Melacini, Giuseppe; Esposito, Gennaro

2015-01-01

Estimation of configurational entropy from molecular dynamics trajectories is a difficult task which is often performed using quasi-harmonic or histogram analysis. An entirely different approach, proposed recently, estimates local density distribution around each conformational sample by measuring the distance from its nearest neighbors. In this work we show this theoretically well grounded the method can be easily applied to estimate the entropy from conformational sampling. We consider a set of systems that are representative of important biomolecular processes. In particular: reference entropies for amino acids in unfolded proteins are obtained from a database of residues not participating in secondary structure elements;the conformational entropy of folding of β2-microglobulin is computed from molecular dynamics simulations using reference entropies for the unfolded state;backbone conformational entropy is computed from molecular dynamics simulations of four different states of the EPAC protein and compared with order parameters (often used as a measure of entropy);the conformational and rototranslational entropy of binding is computed from simulations of 20 tripeptides bound to the peptide binding protein OppA and of β2-microglobulin bound to a citrate coated gold surface. This work shows the potential of the method in the most representative biological processes involving proteins, and provides a valuable alternative, principally in the shown cases, where other approaches are problematic.

Structural, dynamical, and electronic properties of amorphous silicon: An ab initio molecular dynamics study

Energy Technology Data Exchange (ETDEWEB)

Car, R.; Parrinello, M.

1988-01-18

An amorphous silicon structure is obtained with a computer simulation based on a new molecular-dynamics technique in which the interatomic potential is derived from a parameter-free quantum mechanical method. Our results for the atomic structure, the phonon spectrum, and the electronic properties are in excellent agreement with experiment. In addition we study details of the microscopic dynamics which are not directly accessible to experiment. We find in particular that structural defects are associated with weak bonds. These may give rise to low-frequency vibrational modes.

Control of the dynamics of coupled atomic-molecular Bose-Einstein condensates: Modified Gross-Pitaevskii approach

International Nuclear Information System (INIS)

Gupta, Moumita; Dastidar, Krishna Rai

2009-01-01

We study the dynamics of the atomic and molecular Bose-Einstein condensates (BECs) of 87 Rb in a spherically symmetric trap coupled by stimulated Raman photoassociation process. Considering the higher order nonlinearity in the atom-atom interaction we analyze the dynamics of the system using coupled modified Gross-Pitaevskii (MGP) equations and compare it with mean-field coupled Gross-Pitaevskii (GP) dynamics. Considerable differences in the dynamics are obtained in these two approaches at large scattering length, i.e., for large values of peak-gas parameter x pk ≥10 -3 . We show how the dynamics of the coupled system is affected when the atom-molecule and molecule-molecule interactions are considered together with the atom-atom interaction and also when the strengths of these three interactions are increased. The effect of detuning on the efficiency of conversion of atomic fractions into molecules is demonstrated and the feasibility of maximum molecular BEC formation by varying the Raman detuning parameter at different values of time is explored. Thus by varying the Raman detuning and the scattering length for atom-atom interaction one can control the dynamics of the coupled atomic-molecular BEC system. We have also solved coupled Gross-Pitaevskii equations for atomic to molecular condensate formation through magnetic Feshbach resonance in a BEC of 85 Rb. We found similar features for oscillations between atomic and molecular condensates noted in previous theoretical study and obtained fairly good agreement with the evolution of total atomic condensate observed experimentally.

Molecular dynamics study of the silica-water-SDA interactions

NARCIS (Netherlands)

Szyja, B.M.; Jansen, A.P.J.; Verstraelen, T.; Santen, van R.A.

2009-01-01

In this paper we have applied the molecular dynamics simulations in order to analyse the role of the structure directing tetrapropylammonium ions in the aggregation process that leads to silicalite formation. We address the specific question of how the interactions between silica precursor species

Machine learning molecular dynamics for the simulation of infrared spectra.

Science.gov (United States)

Gastegger, Michael; Behler, Jörg; Marquetand, Philipp

2017-10-01

Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for vibrational anharmonic and dynamical effects - typically neglected by conventional quantum chemistry approaches - we base our machine learning strategy on ab initio molecular dynamics simulations. While these simulations are usually extremely time consuming even for small molecules, we overcome these limitations by leveraging the power of a variety of machine learning techniques, not only accelerating simulations by several orders of magnitude, but also greatly extending the size of systems that can be treated. To this end, we develop a molecular dipole moment model based on environment dependent neural network charges and combine it with the neural network potential approach of Behler and Parrinello. Contrary to the prevalent big data philosophy, we are able to obtain very accurate machine learning models for the prediction of infrared spectra based on only a few hundreds of electronic structure reference points. This is made possible through the use of molecular forces during neural network potential training and the introduction of a fully automated sampling scheme. We demonstrate the power of our machine learning approach by applying it to model the infrared spectra of a methanol molecule, n -alkanes containing up to 200 atoms and the protonated alanine tripeptide, which at the same time represents the first application of machine learning techniques to simulate the dynamics of a peptide. In all of these case studies we find an excellent agreement between the infrared spectra predicted via machine learning models and the respective theoretical and experimental spectra.

MOLECULAR DYNAMICS COMPUTER SIMULATIONS OF MULTIDRUG RND EFFLUX PUMPS

Directory of Open Access Journals (Sweden)

Paolo Ruggerone

2013-02-01

Full Text Available Over-expression of multidrug efflux pumps of the Resistance Nodulation Division (RND protein super family counts among the main causes for microbial resistance against pharmaceuticals. Understanding the molecular basis of this process is one of the major challenges of modern biomedical research, involving a broad range of experimental and computational techniques. Here we review the current state of RND transporter investigation employing molecular dynamics simulations providing conformational samples of transporter components to obtain insights into the functional mechanism underlying efflux pump-mediated antibiotics resistance in Escherichia coli and Pseudomonas aeruginosa.

Molecular Dynamics Computer Simulations of Multidrug RND Efflux Pumps

Directory of Open Access Journals (Sweden)

Paolo Ruggerone

2013-02-01

Full Text Available Over-expression of multidrug efflux pumps of the Resistance Nodulation Division (RND protein super family counts among the main causes for microbial resistance against pharmaceuticals. Understanding the molecular basis of this process is one of the major challenges of modern biomedical research, involving a broad range of experimental and computational techniques. Here we review the current state of RND transporter investigation employing molecular dynamics simulations providing conformational samples of transporter components to obtain insights into the functional mechanism underlying efflux pump-mediated antibiotics resistance in Escherichia coli and Pseudomonas aeruginosa.

Investigation of nuclear multifragmentation using molecular dynamics and restructured aggregation

International Nuclear Information System (INIS)

Paula, L. de; Nemeth, J.; Ben-Hao, Sa.; Leray, S.; Ngo, C.; Souza, S.R.; Yu-Ming, Zheng; Paula, L. de; Nemeth, J.; Ben-Hao, Sa.; Yu-Ming, Zheng; Ngo, H.

1991-01-01

We study the stability of excited 197 Au nuclei with respect to multifragmentation. For that we use a dynamical simulation based on molecular dynamics and restructured aggregation. A particular attention is paid to check the stability of the ground state nuclei generated by the simulation. Four kinds of excitations are considered: heat, compression, rotation and a geometrical instability created when a projectile drills a hole in a 197 Au nucleus

Accelerated molecular dynamics methods: introduction and recent developments

Energy Technology Data Exchange (ETDEWEB)

Uberuaga, Blas Pedro [Los Alamos National Laboratory; Voter, Arthur F [Los Alamos National Laboratory; Perez, Danny [Los Alamos National Laboratory; Shim, Y [UNIV OF TOLEDO; Amar, J G [UNIV OF TOLEDO

2009-01-01

A long-standing limitation in the use of molecular dynamics (MD) simulation is that it can only be applied directly to processes that take place on very short timescales: nanoseconds if empirical potentials are employed, or picoseconds if we rely on electronic structure methods. Many processes of interest in chemistry, biochemistry, and materials science require study over microseconds and beyond, due either to the natural timescale for the evolution or to the duration of the experiment of interest. Ignoring the case of liquids xxx, the dynamics on these time scales is typically characterized by infrequent-event transitions, from state to state, usually involving an energy barrier. There is a long and venerable tradition in chemistry of using transition state theory (TST) [10, 19, 23] to directly compute rate constants for these kinds of activated processes. If needed dynamical corrections to the TST rate, and even quantum corrections, can be computed to achieve an accuracy suitable for the problem at hand. These rate constants then allow them to understand the system behavior on longer time scales than we can directly reach with MD. For complex systems with many reaction paths, the TST rates can be fed into a stochastic simulation procedure such as kinetic Monte Carlo xxx, and a direct simulation of the advance of the system through its possible states can be obtained in a probabilistically exact way. A problem that has become more evident in recent years, however, is that for many systems of interest there is a complexity that makes it difficult, if not impossible, to determine all the relevant reaction paths to which TST should be applied. This is a serious issue, as omitted transition pathways can have uncontrollable consequences on the simulated long-time kinetics. Over the last decade or so, we have been developing a new class of methods for treating the long-time dynamics in these complex, infrequent-event systems. Rather than trying to guess in advance what

Accelerated molecular dynamics methods: introduction and recent developments

International Nuclear Information System (INIS)

Uberuaga, Blas Pedro; Voter, Arthur F.; Perez, Danny; Shim, Y.; Amar, J.G.

2009-01-01

A long-standing limitation in the use of molecular dynamics (MD) simulation is that it can only be applied directly to processes that take place on very short timescales: nanoseconds if empirical potentials are employed, or picoseconds if we rely on electronic structure methods. Many processes of interest in chemistry, biochemistry, and materials science require study over microseconds and beyond, due either to the natural timescale for the evolution or to the duration of the experiment of interest. Ignoring the case of liquids xxx, the dynamics on these time scales is typically characterized by infrequent-event transitions, from state to state, usually involving an energy barrier. There is a long and venerable tradition in chemistry of using transition state theory (TST) (10, 19, 23) to directly compute rate constants for these kinds of activated processes. If needed dynamical corrections to the TST rate, and even quantum corrections, can be computed to achieve an accuracy suitable for the problem at hand. These rate constants then allow them to understand the system behavior on longer time scales than we can directly reach with MD. For complex systems with many reaction paths, the TST rates can be fed into a stochastic simulation procedure such as kinetic Monte Carlo xxx, and a direct simulation of the advance of the system through its possible states can be obtained in a probabilistically exact way. A problem that has become more evident in recent years, however, is that for many systems of interest there is a complexity that makes it difficult, if not impossible, to determine all the relevant reaction paths to which TST should be applied. This is a serious issue, as omitted transition pathways can have uncontrollable consequences on the simulated long-time kinetics. Over the last decade or so, we have been developing a new class of methods for treating the long-time dynamics in these complex, infrequent-event systems. Rather than trying to guess in advance what

Statistical ensembles and molecular dynamics studies of anisotropic solids. II

International Nuclear Information System (INIS)

Ray, J.R.; Rahman, A.

1985-01-01

We have recently discussed how the Parrinello--Rahman theory can be brought into accord with the theory of the elastic and thermodynamic behavior of anisotropic media. This involves the isoenthalpic--isotension ensemble of statistical mechanics. Nose has developed a canonical ensemble form of molecular dynamics. We combine Nose's ideas with the Parrinello--Rahman theory to obtain a canonical form of molecular dynamics appropriate to the study of anisotropic media subjected to arbitrary external stress. We employ this isothermal--isotension ensemble in a study of a fcc→ close-packed structural phase transformation in a Lennard-Jones solid subjected to uniaxial compression. Our interpretation of the Nose theory does not involve a scaling of the time variable. This latter fact leads to simplifications when studying the time dependence of quantities

Constrained Multi-Body Dynamics for Modular Underwater Robots — Theory and Experiments

DEFF Research Database (Denmark)

Nielsen, Mikkel Cornelius; Eidsvik, Ole Alexander; Blanke, Mogens

2018-01-01

This paper investigates the problem of modelling a system of interconnected underwater robots with highly coupled dynamics. The objective is to develop a mathematical description of the system that captures its most significant dynamics. The proposed modelling method is based on active constraint...... on a BlueROV vehicle to determine the model parameters. The applicability of the modelling approach is assessed by comparing experimental data to simulations of an equivalent model synthesised using the proposed theory....

Hydrogen atom injection into carbon surfaces by comparison between Monte-Carlo, molecular dynamics and ab-initio calculations

International Nuclear Information System (INIS)

Ito, A.; Kenmotsu, T.; Kikuhara, Y.; Inai, K.; Ohya, K.; Wang, Y.; Irle, S.; Morokuma, K.; Nakamura, H.

2009-01-01

Full text: To understand the plasma-wall interaction on divertor plates, we investigate the interaction of hydrogen atoms and carbon materials used in the high heat flux components by the use of the following simulations. Monte-Carlo (MC) method based on binary collision approximation can calculate the sputtering process of hydrogen atoms on the carbon material quickly. Classical molecular dynamics (MD) method employs multi-body potential models and can treat realistic structures of crystal and molecule. The ab-initio method can calculate electron energy in quantum mechanics, which is regarded as realistic potential for atoms. In the present paper, the interaction of the hydrogen and the carbon material is investigated using the multi-scale (MC, MD and ab-initio) methods. The bombardment of hydrogen atoms onto the carbon material is simulated by the ACAT-code of the MC method, which cannot represent the structure of crystal, and the MD method using modified reactive empirical bond order (REBO) potential, which treats single crystal graphite and amorphous carbon. Consequently, we clarify that the sputtering yield and the reflection rate calculated by the ACAT-code agree with those on the amorphous carbon calculated by the MD. Moreover, there are many kinds of REBO potential for the MD. Adsorption, reflection and penetration rates between a hydrogen atom and a graphene surface are calculated by the MD simulations using the two kinds of potential model. For the incident energy of less than 1 eV, the MD simulation using the modified REBO potential, which is based on Brenner's REBO potential in 2002, shows that reflection is dominant, while the most popular Brenner's REBO potential in 1990 shows that adsorption is dominant. This reflection of the low energy injection is caused by a small potential barrier for the hydrogen atom in the modified REBO potential. The small potential barrier is confirmed by the ab-initio calculations, which are hybrid DFT (B3LYP/cc-pVDZ), ab

Temperature specification in atomistic molecular dynamics and its impact on simulation efficacy

Science.gov (United States)

Ocaya, R. O.; Terblans, J. J.

2017-10-01

Temperature is a vital thermodynamical function for physical systems. Knowledge of system temperature permits assessment of system ergodicity, entropy, system state and stability. Rapid theoretical and computational developments in the fields of condensed matter physics, chemistry, material science, molecular biology, nanotechnology and others necessitate clarity in the temperature specification. Temperature-based materials simulations, both standalone and distributed computing, are projected to grow in prominence over diverse research fields. In this article we discuss the apparent variability of temperature modeling formalisms used currently in atomistic molecular dynamics simulations, with respect to system energetics,dynamics and structural evolution. Commercial simulation programs, which by nature are heuristic, do not openly discuss this fundamental question. We address temperature specification in the context of atomistic molecular dynamics. We define a thermostat at 400K relative to a heat bath at 300K firstly using a modified ab-initio Newtonian method, and secondly using a Monte-Carlo method. The thermostatic vacancy formation and cohesion energies, equilibrium lattice constant for FCC copper is then calculated. Finally we compare and contrast the results.

Reliable Approximation of Long Relaxation Timescales in Molecular Dynamics

Directory of Open Access Journals (Sweden)

Wei Zhang

2017-07-01

Full Text Available Many interesting rare events in molecular systems, like ligand association, protein folding or conformational changes, occur on timescales that often are not accessible by direct numerical simulation. Therefore, rare event approximation approaches like interface sampling, Markov state model building, or advanced reaction coordinate-based free energy estimation have attracted huge attention recently. In this article we analyze the reliability of such approaches. How precise is an estimate of long relaxation timescales of molecular systems resulting from various forms of rare event approximation methods? Our results give a theoretical answer to this question by relating it with the transfer operator approach to molecular dynamics. By doing so we also allow for understanding deep connections between the different approaches.

Molecular Dynamics Approach in Designing Thermostable Aspergillus niger Xylanase

Science.gov (United States)

Malau, N. D.; Sianturi, M.

2017-03-01

Molecular dynamics methods we have applied as a tool in designing thermostable Aspergillus niger Xylanase, by examining Root Mean Square Deviation (RMSD) and The Stability of the Secondary Structure of enzymes structure at its optimum temperature and compare with its high temperature behavior. As RMSD represents structural fluctuation at a particular temperature, a better understanding of this factor will suggest approaches to bioengineer these enzymes to enhance their thermostability. In this work molecular dynamic simulations of Aspergillus niger xylanase (ANX) have been carried at 400K (optimum catalytic temperature) for 2.5 ns and 500K (ANX reported inactive temperature) for 2.5 ns. Analysis have shown that the Root Mean Square Deviation (RMSD) significant increase at higher temperatures compared at optimum temperature and some of the secondary structures of ANX that have been damaged at high temperature. Structural analysis revealed that the fluctuations of the α-helix and β-sheet regions are larger at higher temperatures compared to the fluctuations at optimum temperature.

A new parallel molecular dynamics algorithm for organic systems

International Nuclear Information System (INIS)

Plimpton, S.; Hendrickson, B.; Heffelfinger, G.

1993-01-01

A new parallel algorithm for simulating bonded molecular systems such as polymers and proteins by molecular dynamics (MD) is presented. In contrast to methods that extract parallelism by breaking the spatial domain into sub-pieces, the new method does not require regular geometries or uniform particle densities to achieve high parallel efficiency. For very large, regular systems spatial methods are often the best choice, but in practice the new method is faster for systems with tens-of-thousands of atoms simulated on large numbers of processors. It is also several times faster than the techniques commonly used for parallelizing bonded MD that assign a subset of atoms to each processor and require all-to-all communication. Implementation of the algorithm in a CHARMm-like MD model with many body forces and constraint dynamics is discussed and timings on the Intel Delta and Paragon machines are given. Example calculations using the algorithm in simulations of polymers and liquid-crystal molecules will also be briefly discussed

Molecular Dynamics Simulations of displacement cascades in metallic systems

International Nuclear Information System (INIS)

Doan, N.V.; Tietze, H.

1995-01-01

We use Molecular Dynamics Computer Simulations to investigate defect production induced by energetic displacement cascades up to 10 keV in pure metals (Cu, Ni) and in ordered intermetallic alloys NiAl, Ni 3 Al. Various model potentials were employed to describe the many-body nature of the interactions: the RGL (Rosato-Guillope-Legrand) model was used in pure Cu and Ni simulations; the modified version of the Vitek, Ackland and Cserti potentials (due to Gao, Bacon and Ackland) in Ni 3 Al and the EAM potentials of Foiles and Daw modified by Rubini and Ballone in NiAl, Ni 3 Al were used in alloy simulations. Atomic mixing and disordering were studied into details owing to imaging techniques and determined at different phases of the cascades. Some mixing mechanisms were identified. Our results were compared with existing data and those obtained by similar Molecular Dynamics Simulations available in the literature. (orig.)

Ultrafast dissociation: An unexpected tool for probing molecular dynamics

International Nuclear Information System (INIS)

Morin, Paul; Miron, Catalin

2012-01-01

Highlights: ► Ultrafast dissociation has been investigated by means of XPS and mass spectrometry. ► The interplay between electron relaxation and molecular dynamics is evidenced. ► Extension toward polyatomics, clusters, adsorbed molecules is considered. ► Quantum effects (spectral hole, angular effects) evidence the molecular field anisotropy. -- Abstract: Ultrafast dissociation following core–shell excitation into an antibonding orbital led to the early observation in HBr of atomic Auger lines associated to the decay of dissociated excited atoms. The purpose of this article is to review the very large variety of systems where such a situation has been encountered, extending from simple diatomic molecules toward more complex systems like polyatomics, clusters, or adsorbed molecules. Interestingly, this phenomenon has revealed an extremely rich and powerful tool for probing nuclear dynamics and its subtle interplay with electron relaxation occurring on a comparable time scale. Consequently this review covers a surprisingly large period, starting in 1986 and still ongoing.

Dynamic neutron scattering from conformational dynamics. II. Application using molecular dynamics simulation and Markov modeling.

Science.gov (United States)

Yi, Zheng; Lindner, Benjamin; Prinz, Jan-Hendrik; Noé, Frank; Smith, Jeremy C

2013-11-07

Neutron scattering experiments directly probe the dynamics of complex molecules on the sub pico- to microsecond time scales. However, the assignment of the relaxations seen experimentally to specific structural rearrangements is difficult, since many of the underlying dynamical processes may exist on similar timescales. In an accompanying article, we present a theoretical approach to the analysis of molecular dynamics simulations with a Markov State Model (MSM) that permits the direct identification of structural transitions leading to each contributing relaxation process. Here, we demonstrate the use of the method by applying it to the configurational dynamics of the well-characterized alanine dipeptide. A practical procedure for deriving the MSM from an MD is introduced. The result is a 9-state MSM in the space of the backbone dihedral angles and the side-chain methyl group. The agreement between the quasielastic spectrum calculated directly from the atomic trajectories and that derived from the Markov state model is excellent. The dependence on the wavevector of the individual Markov processes is described. The procedure means that it is now practicable to interpret quasielastic scattering spectra in terms of well-defined intramolecular transitions with minimal a priori assumptions as to the nature of the dynamics taking place.

The study about planetary gearbox virtual prototyping with nonlinear gear contact characteristics

International Nuclear Information System (INIS)

Yin Huabing; Zhou Guangming

2010-01-01

The virtual prototypes of gear transmission system built in most multi-body dynamic software have difficulties in describing the gear mesh characteristics. The gear mesh contact is modelled as rigid contact and this is not accurate for the gear mesh contact, which is elastic or flexible. The gear contact formula used in the multi-body dynamic software does not reveal the gear contact nonlinear stiffness characteristic. The model built with gear meshing contact is difficult to solve because of its time-consuming algorithm. In the paper a new method is put forward to build the virtual prototype of planetary gearbox system according to the nonlinear mesh stiffness and mesh phase obtained through FEM models. This new FEM method of gear mesh stiffness calculation is much more accurate than the common formulas. The gear mesh nonlinear stiffness of sun gear- pinion and pinion-ring gear of all the planetary gear sets in gearbox are obtained through MATALB code, which is used to read and plot the analyzing result data. The gear mesh phase differences between different pinions with suns or rings of different planetary gear set can be also obtained. With all these data modelled in simulink (or other software) and integrated with the multi-body dynamic planetary gearbox model and the gear meshing contact problem in multi-body gear models is solved easily and accurately. The interfaces for gear mesh stiffness and mesh phases are designed for multi-body dynamic model and simulink. The nonlinear planetary gear set prototyping models are integrated to become the whole planetary gear box model and the whole vehicle system model built in multi-body dynamic software can be integrated to simulate different duty conditions. At last high speed input is put into the nonlinear planetary transmission model and the different duty cases are simulated. The dynamic characteristics of different parts are obtained. The dynamic characteristic comparison between nonlinear and linear models is made

Dynamic analysis of floating wave energy generation system with mooring system

International Nuclear Information System (INIS)

Choi, Gyu Seok; Sohn, Jeong Hyun

2013-01-01

In this study, dynamic behaviors of a wave energy generation system (WEGS) that converts wave energy into electric energy are analyzed using multibody dynamics techniques. Many studies have focused on reducing the effects of a mooring system on the motion of a WEGS. Several kinematic constraints and force elements are employed in the modeling stage. Three dimensional wave load equations are used to implement wave loads. The dynamic behaviors of a WEGS are analyzed under several wave conditions by using MSC/ADAMS, and the rotating speed of the generating shaft is investigated for predicting the electricity capacity. The dynamic behaviors of a WEGS with a mooring system are compared with those of a WEGS without a mooring system. Stability evaluation of a WEGS is carried out through simulation under extreme wave load

Sliding mode-based lateral vehicle dynamics control using tyre force measurements

Science.gov (United States)

Kunnappillil Madhusudhanan, Anil; Corno, Matteo; Holweg, Edward

2015-11-01

In this work, a lateral vehicle dynamics control based on tyre force measurements is proposed. Most of the lateral vehicle dynamics control schemes are based on yaw rate whereas tyre forces are the most important variables in vehicle dynamics as tyres are the only contact points between the vehicle and road. In the proposed method, active front steering is employed to uniformly distribute the required lateral force among the front left and right tyres. The force distribution is quantified through the tyre utilisation coefficients. In order to address the nonlinearities and uncertainties of the vehicle model, a gain scheduling sliding-mode control technique is used. In addition to stabilising the lateral dynamics, the proposed controller is able to maintain maximum lateral acceleration. The proposed method is tested and validated on a multi-body vehicle simulator.

The structure of molecular liquids. Neutron diffraction and molecular dynamics simulations

International Nuclear Information System (INIS)

Bianchi, L.

2000-05-01

Neutron diffraction (ND) measurements on liquid methanol (CD 3 OD, CD 3 O(H/D), CD 3 OH) under ambient conditions were performed to obtain the distinct (intra- + inter-molecular), G dist (r) and inter-molecular, G inter (r) radial distribution functions (rdfs) for the three samples. The H/D substitution on hydroxyl-hydrogen (Ho) has been used to extract the partial distribution functions, G XHo (r) (X=C, O, and H - a methyl hydrogen) and G XX (r) at both the distinct and inter-molecular levels from the difference techniques of ND. The O-Ho bond length, which has been the subject of controversy in the past, is found purely from the distinct partial distribution function, G XHo (r) to be 0.98 ± 0.01 A. The C-H distance obtained from the distinct G XX (r) partial is 1.08 ± 0.01 A. These distances determined by fitting an intra-molecular model to the total distinct structure functions are 0.961 ± 0.001 A and 1.096 ± 0.001 A, respectively. The inter-molecular G XX (r) function, dominated by contributions from the methyl groups, apart from showing broad oscillations extending up to ∼14 A is featureless, mainly because of cancellation effects from six contributing pairs. The Ho-Ho partial pair distribution function (pdf), g HoHo (r), determined from the second order difference, shows that only one other Ho atom can be found within a mean Ho-Ho separation of 2.36 A. The average position of the O-Ho hydrogen bond determined for the first time purely from experimental inter-molecular G XHo (r) partial distribution function is found to be at 1.75 ± 0.03 A. The experimental structural results at the partial distribution level are compared with those obtained from molecular dynamics (MD) simulations performed in NVE ensemble by using both 3- and 6-site force field models for the first time in this study. The MD simulations with both the models reproduce the ND rdfs rather well. However, discrepancies begin to appear between the simulated and the experimental partial

Molecular beam studies of reaction dynamics

International Nuclear Information System (INIS)

Lee, Yuan T.

1991-03-01

The major thrust of this research project is to elucidate detailed dynamics of simple elementary reactions that are theoretically important and to unravel the mechanism of complex chemical reactions or photochemical processes that play important roles in many macroscopic processes. Molecular beams of reactants are used to study individual reactive encounters between molecules or to monitor photodissociation events in a collision-free environment. Most of the information is derived from measurement of the product fragment energy, angular, and state distributions. Recent activities are centered on the mechanisms of elementary chemical reactions involving oxygen atoms with unsaturated hydrocarbons, the dynamics of endothermic substitution reactions, the dependence of the chemical reactivity of electronically excited atoms on the alignment of excited orbitals, the primary photochemical processes of polyatomic molecules, intramolecular energy transfer of chemically activated and locally excited molecules, the energetics of free radicals that are important to combustion processes, the infrared-absorption spectra of carbonium ions and hydrated hydronium ions, and bond-selective photodissociation through electric excitation

Molecular beam studies of reaction dynamics

Energy Technology Data Exchange (ETDEWEB)

Lee, Y.T. [Lawrence Berkeley Laboratory, CA (United States)

1993-12-01

The major thrust of this research project is to elucidate detailed dynamics of simple elementary reactions that are theoretically important and to unravel the mechanism of complex chemical reactions or photochemical processes that play important roles in many macroscopic processes. Molecular beams of reactants are used to study individual reactive encounters between molecules or to monitor photodissociation events in a collision-free environment. Most of the information is derived from measurement of the product fragment energy, angular, and state distributions. Recent activities are centered on the mechanisms of elementary chemical reactions involving oxygen atoms with unsaturated hydrocarbons, the dynamics of endothermic substitution reactions, the dependence of the chemical reactivity of electronically excited atoms on the alignment of excited orbitals, the primary photochemical processes of polyatomic molecules, intramolecular energy transfer of chemically activated and locally excited molecules, the energetics of free radicals that are important to combustion processes, the infrared-absorption spectra of carbonium ions and hydrated hydronium ions, and bond-selective photodissociation through electric excitation.

A molecular dynamics calculation of solid phase of malonic acid ...

Indian Academy of Sciences (India)

Sathya S R R Perumal

Keywords. Hydrogen bond chain; elastic constants; molecular dynamics. 1. Introduction ... theory - a probabilistic model to determine the hydro- gen bonds within the .... compares poorly with the experimental value of 108.5. Similarly β and γ ...

On the molecular dynamics in the hurricane interactions with its environment

Science.gov (United States)

Meyer, Gabriel; Vitiello, Giuseppe

2018-06-01

By resorting to the Burgers model for hurricanes, we study the molecular motion involved in the hurricane dynamics. We show that the Lagrangian canonical formalism requires the inclusion of the environment degrees of freedom. This also allows the description of the motion of charged particles. In view of the role played by moist convection, cumulus and cloud water droplets in the hurricane dynamics, we discuss on the basis of symmetry considerations the role played by the molecular electrical dipoles and the formation of topologically non-trivial structures. The mechanism of energy storage and dissipation, the non-stationary time dependent Ginzburg-Landau equation and the vortex equation are studied. Finally, we discuss the fractal self-similarity properties of hurricanes.

Molecular Structural Transformation of 2:1 Clay Minerals by a Constant-Pressure Molecular Dynamics Simulation Method

International Nuclear Information System (INIS)

Wang, J.; Gutierre, M.S.

2010-01-01

This paper presents results of a molecular dynamics simulation study of dehydrated 2:1 clay minerals using the Parrinello-Rahman constant-pressure molecular dynamics method. The method is capable of simulating a system under the most general applied stress conditions by considering the changes of MD cell size and shape. Given the advantage of the method, it is the major goal of the paper to investigate the influence of imposed cell boundary conditions on the molecular structural transformation of 2:1 clay minerals under different normal pressures. Simulation results show that the degrees of freedom of the simulation cell (i.e., whether the cell size or shape change is allowed) determines the final equilibrated crystal structure of clay minerals. Both the MD method and the static method have successfully revealed unforeseen structural transformations of clay minerals upon relaxation under different normal pressures. It is found that large shear distortions of clay minerals occur when full allowance is given to the cell size and shape change. A complete elimination of the interlayer spacing is observed in a static simulation. However, when only the cell size change is allowed, interlayer spacing is retained, but large internal shear stresses also exist.

Theoretical study of molecular vibrations in electron momentum spectroscopy experiments on furan: An analytical versus a molecular dynamical approach