arXiv subjects

Shibabrat Naik

Publications and source records attributed to Shibabrat Naik.

17 recordsLinked to original sources

arXiv2026

Divertor topology and vacuum vessel design for stellarators

We present stellarator optimization algorithms for designing the edge magnetic structure in vacuum fields, together with the vacuum vessel. First, we introduce a numerical method that robustly computes periodic-orbit fixed points of any type (elliptic, hyperbolic, or parabolic), which could form the basis of a divertor. To couple divertor and vacuum vessel design, we introduce parametric families of vacuum vessels for which point-to-vessel distances, and their derivatives, can be computed efficiently. The resulting algorithms use signed distance functions to enforce coil-vessel clearance while allowing coils to be placed on or off the vessel. Using these methods, we jointly optimize modular coils and the vacuum vessel to realize a wide range of magnetic topologies for diverting exhaust, including standard X-point divertors, and single- and double-null configurations. For the first time, we show that precise snowflake divertors can be achieved in stellarators. Using this framework, we generate a number of quasi-axisymmetric stellarator designs with compatible vacuum vessels and diverse divertor architectures, which we consider to be candidates for a next-generation STAR Lite prototype.

physics.plasm-ph↗

arXiv2026

STAR_Lite: A stellarator designed to experimentally validate non-resonant divertors

The non-resonant divertor (NRD) offers a promising exhaust solution for stellarators, combining topological simplicity with resilience to magnetic field perturbations. To experimentally validate the robustness of non-resonant divertors in a quasi-axisymmetric (QA) configuration, we introduce STAR_Lite, a new stellarator experiment at Hampton University. This paper details the design and analysis of the first STAR_Lite coil configuration, STAR_Lite-A. The two field-period configuration manifests an NRD through X-points with zero rotational transform, at the top and bottom of the device. The divertor legs extruding from the X-points are topologically similar to the poloidal divertors of tokamaks. To expand the experimental range, STAR_Lite-A is optimized for experimental flexibility, producing a wide range of distinct QA configurations by only varying the currents in the modular coils. The NRDs not only persist across these configurations, but numerical strike-line simulations confirm that heat exhaust remains resilient to changes in coil currents, with plasma following the divertor legs and creating a toroidal, discontinuous, strike pattern. We further examine the resilience of the NRD to magnetic perturbations caused by manufacturing errors in the modular coils. We find that quasisymmetry and the existence of X-points is well-preserved under these magnetic field changes, but the rotational transform may vary substantially and displacements of the divertor X-points may lead to one X-point having a dominant effect on edge transport. Overall, our analysis indicates a compact, modular design can likely generate a resilient NRD structure while satisfying the practical constraints of a university-scale experiment.

physics.plasm-ph↗

arXiv2024

Escape from a potential well under forcing and damping with application to ship capsize

Escape from a potential well occurs in a wide variety of physical systems from chemical reactions to ship capsize. In these situations escape often occurs by passage over a normally hyperbolic submanifold (NHS). This paper describes the computational implementation of an algorithm to identify the NHS of a two degree of freedom model for ship motion under the influence of damping and aperiodic forcing. Additionally we demonstrate how the stable manifolds of these submanifolds can be used to classify initial ship states as safe or unsafe.

math.DS↗

arXiv2022

Predicting trajectory behaviour via machine-learned invariant manifolds

In this paper, we use support vector machines (SVM) to develop a machine learning framework to discover phase space structures that distinguish between distinct reaction pathways. The SVM model is trained using data from trajectories of Hamilton's equations and works well even with relatively few trajectories. Moreover, this framework is specifically designed to require minimal a priori knowledge of the dynamics in a system. This makes our approach computationally better suited than existing methods for high-dimensional systems and systems where integrating trajectories is expensive. We benchmark our approach on Chesnavich's CH$_4^+$ Hamiltonian.

physics.chem-ph↗

arXiv2021

Influence of low frequency modes on dynamical concertedness in double proton transfer dynamics

We analyze the classical phase space dynamics of a three degree of freedom Hamiltonian that models multiple bond breaking and forming reactions. The model Hamiltonian, inspired from studies on double proton transfer reactions, allows for exploring the dynamical consequences of higher index saddles on multidimensional potential energy surfaces. Studies have shown that coupling of low frequency transverse modes to the reaction coordinate can significantly influence the reaction mechanism, concerted or sequential, as inferred from a reduced dimensional analysis. Using the notion of dynamically concerted and sequential pathways, we provide insights into the role of the transverse modes by studying the delay times between the formation of two bonds. The delay time distribution, used extensively in earlier studies, is placed on a firm dynamical footing by correlating it with the phase space manifolds, determined using the technique of Lagrangian descriptors. We establish the utility of Lagrangian descriptors in identifying the phase space manifolds responsible for the dynamically concerted and dynamically sequential pathways.

physics.chem-ph↗

arXiv2021

Support vector machines for learning reactive islands

We develop a machine learning framework that can be applied to data sets derived from the trajectories of Hamilton's equations. The goal is to learn the phase space structures that play the governing role for phase space transport relevant to particular applications. Our focus is on learning reactive islands in two degrees-of-freedom Hamiltonian systems. Reactive islands are constructed from the stable and unstable manifolds of unstable periodic orbits and play the role of quantifying transition dynamics. We show that support vector machines (SVM) is an appropriate machine learning framework for this purpose as it provides an approach for finding the boundaries between qualitatively distinct dynamical behaviors, which is in the spirit of the phase space transport framework. We show how our method allows us to find reactive islands directly in the sense that we do not have to first compute unstable periodic orbits and their stable and unstable manifolds. We apply our approach to the Hénon-Heiles Hamiltonian system, which is a benchmark system in the dynamical systems community. We discuss different sampling and learning approaches and their advantages and disadvantages.

math.DS↗

arXiv2021

Quantum dynamics of a one degree-of-freedom Hamiltonian saddle-node bifurcation

In this paper, we study the quantum dynamics of a one degree-of-freedom (DOF) Hamiltonian that is a normal form for a saddle node bifurcation of equilibrium points in phase space. The Hamiltonian has the form of the sum of kinetic energy and potential energy. The bifurcation parameter is in the potential energy function and its effect on the potential energy is to vary the depth of the potential well. The main focus is to evaluate the effect of the depth of the well on the quantum dynamics. This evaluation is carried out through the computation of energy eigenvalues and eigenvectors of the time-independent Schrödinger equations, expectation values and position uncertainties for position coordinate, and Wigner functions.

quant-ph↗

arXiv2021

A new stochastic framework for ship capsizing

We present a new stochastic framework for studying ship capsize. It is a synthesis of two strands of transition state theory. The first is an extension of deterministic transition state theory to dissipative non-autonomous systems, together with a probability distribution over the forcing functions. The second is stochastic reachability and large deviation theory for transition paths in Markovian systems. In future work we aim to bring these together to make a tool for predicting capsize rate in different stochastic sea states, suggesting control strategies and improving designs.

math.DS↗

arXiv2021

Hamiltonian pitchfork bifurcation in transition across index-1 saddles

We study the effect of changes in the parameters of a two-dimensional potential energy surface on the phase space structures relevant for chemical reaction dynamics. The changes in the potential energy are representative of chemical reactions such as isomerization between two structural conformations or dissociation of a molecule with an intermediate. We present a two degrees of freedom quartic Hamiltonian that shows pitchfork bifurcation when the parameters are varied and we derive the bifurcation criteria relating the parameters. Next, we describe the phase space structures - unstable periodic orbits and their associated invariant manifolds, and phase space dividing surfaces - for the systems that can show trajectories undergo reaction defined as crossing of a potential energy barrier. Finally, we quantify the reaction dynamics for these systems by obtaining the directional flux and gap time distribution to illustrate the dependence on total energy and the coupling strength between the two degrees of freedom.

math.DS↗

arXiv2020

Classical and quantum dynamical manifestations of index-2 saddles: concerted versus sequential reaction mechanisms

The presence of higher index saddles on a multidimensional potential energy surface is usually assumed to be of little significance in chemical reaction dynamics. Such a viewpoint requires careful reconsideration, thanks to elegant experiments and novel theoretical approaches that have come about in recent years. In this work, we perform a detailed classical and quantum dynamical study of a model two degree of freedom Hamiltonian, which captures the essence of the debate regarding the dominance of a concerted or a stepwise reaction mechanism. We show that the ultrafast shift of the mechanism from a concerted to a stepwise one is essentially a classical dynamical effect. In addition, due to the classical phase space being a mixture of regular and chaotic dynamics, it is possible to have a rich variety of dynamical behaviour, including a Murrell-Laidler type of mechanism, even at energies sufficiently above that of the index-2 saddle. We rationalize the dynamical results using an explicit construction of the classical invariant manifolds in the phase space.

physics.chem-ph↗

arXiv2020

Elementary exposition of realizing phase space structures relevant to chemical reaction dynamics

In this article, we review the analytical and numerical approaches for computing the phase space structures in two degrees-of-freedom Hamiltonian systems that arise in chemical reactions. In particular, these phase space structures are the unstable periodic orbit associated with an index-1 saddle, the periodic orbit dividing surface, and the stable and unstable invariant manifolds of the unstable periodic orbit. We review the approaches in the context of a two degrees-of-freedom Hamiltonian with a quartic potential coupled with a quadratic potential. We derive the analytical form of the phase space structures for the integrable case and visualize their geometry on the three dimensional energy surface. We then investigate the bifurcation of the dividing surface due to the changes in the parameters of the potential energy. We also review the numerical method of \emph{turning point} and present its new modification called the \emph{turning point based on configuration difference} for computing the unstable periodic orbit in two degrees-of-freedom systems. These methods are implemented in the open-source python package, UPOsHam~\cite{Lyu2020}.

nlin.CD↗

arXiv2020

The role of depth and flatness of a potential energy surface in chemical reaction dynamics

In this study, we analyze how changes in the geometry of a potential energy surface in terms of depth and flatness can affect the reaction dynamics. We formulate depth and flatness in the context of one and two degree-of-freedom (DOF) Hamiltonian normal form for the saddle-node bifurcation and quantify their influence on chemical reaction dynamics. In a recent work, García-Garrido, Naik, and Wiggins illustrated how changing the well-depth of a potential energy surface (PES) can lead to a saddle-node bifurcation. They have shown how the geometry of cylindrical manifolds associated with the rank-1 saddle changes en route to the saddle-node bifurcation. Using the formulation presented here, we show how changes in the parameters of the potential energy control the depth and flatness and show their role in the quantitative measures of a chemical reaction. We quantify this role of the depth and flatness by calculating the ratio of the bottleneck-width and well-width, reaction probability (also known as transition fraction or population fraction), gap time (or first passage time) distribution, and directional flux through the dividing surface (DS) for small to high values of total energy. The results obtained for these quantitative measures are in agreement with the qualitative understanding of the reaction dynamics.

physics.chem-ph↗

arXiv2019

Tilting and Squeezing: Phase space geometry of Hamiltonian saddle-node bifurcation and its influence on chemical reaction dynamics

In this article we present the influence of a Hamiltonian saddle-node bifurcation on the high-dimensional phase space structures that mediate reaction dynamics. To achieve this goal, we identify the phase space invariant manifolds using Lagrangian descriptors, which is a trajectory-based diagnostic suitable for the construction of a complete ``phase space tomography'' by means of analyzing dynamics on low-dimensional slices. First, we build a Hamiltonian system with one degree-of-freedom (DoF) that models reaction, and study the effect of adding a parameter to the potential energy function that controls the depth of the well. Then, we extend this framework to a saddle-node bifurcation for a two DoF Hamiltonian, constructed by coupling a harmonic oscillator, i.e. a bath mode, to the other reactive DoF in the system. For this problem, we describe the phase space structures associated with the rank-1 saddle equilibrium point in the bottleneck region, which is a Normally Hyperbolic Invariant Manifold (NHIM) and its stable and unstable manifolds. Finally, we address the qualitative changes in the reaction dynamics of the Hamiltonian system due to changes in the well depth of the potential energy surface that gives rise to the saddle-node bifurcation.

nlin.CD↗

arXiv2019

Finding NHIM in 2 and 3 degrees-of-freedom with Hénon-Heiles type potential

We present the capability of Lagrangian descriptors for revealing the high dimensional phase space structures that are of interest in nonlinear Hamiltonian systems with index-1 saddle. These phase space structures include normally hyperbolic invariant manifolds and their stable and unstable manifolds, and act as codimenision-1 barriers to phase space transport. The method is applied to classical two and three degrees-of-freedom Hamiltonian systems which have implications for myriad applications in physics and chemistry.

math.DS↗

arXiv2019

Finding NHIM: Identifying High Dimensional Phase Space Structures in Reaction Dynamics using Lagrangian Descriptors

Phase space structures such as dividing surfaces, normally hyperbolic invariant manifolds, their stable and unstable manifolds have been an integral part of computing quantitative results such as transition fraction, stability erosion in multi-stable mechanical systems, and reaction rates in chemical reaction dynamics. Thus, methods that can reveal their geometry in high dimensional phase space (4 or more dimensions) need to be benchmarked by comparing with known results. In this study, we assess the capability of one such method called Lagrangian descriptor for revealing the types of high dimensional phase space structures associated with index-1 saddle in Hamiltonian systems. The Lagrangian descriptor based approach is applied to two and three degree-of-freedom quadratic Hamiltonian systems where the high dimensional phase space structures are known, that is as closed-form analytical expressions. This leads to a direct comparison of features in the Lagrangian descriptor plots and the phase space structures' intersection with an isoenergetic two-dimensional surface and hence provides a validation of the approach.

math.DS↗

arXiv2018

Experimental validation of phase space conduits of transition between potential wells

A phase space boundary between transition and non-transition, similar to those observed in chemical reaction dynamics, is shown experimentally in a macroscopic system. We present a validation of the phase space flux across rank one saddles connecting adjacent potential wells and confirm the underlying phase space conduits that mediate the transition. Experimental regions of transition are found to agree with the theory to within 1\%, suggesting the robustness of phase space conduits of transition in a broad array of two or more degree of freedom experimental systems, despite the presence of small dissipation.

nlin.CD↗

arXiv2017

Computational Method for Phase Space Transport with Applications to Lobe Dynamics and Rate of Escape

Lobe dynamics and escape from a potential well are general frameworks introduced to study phase space transport in chaotic dynamical systems. While the former approach studies how regions of phase space are transported by reducing the flow to a two-dimensional map, the latter approach studies the phase space structures that lead to critical events by crossing periodic orbit around saddles. Both of these frameworks require computation with curves represented by millions of points-computing intersection points between these curves and area bounded by the segments of these curves-for quantifying the transport and escape rate. We present a theory for computing these intersection points and the area bounded between the segments of these curves based on a classification of the intersection points using equivalence class. We also present an alternate theory for curves with nontransverse intersections and a method to increase the density of points on the curves for locating the intersection points accurately.The numerical implementation of the theory presented herein is available as an open source software called Lober. We used this package to demonstrate the application of the theory to lobe dynamics that arises in fluid mechanics, and rate of escape from a potential well that arises in ship dynamics.

math.DS↗