Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...

¹H NMR: Complex Splitting

¹H NMR: Complex Splitting

A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied first.

Propagation of Action Potentials

Propagation of Action Potentials

The propagation of an action potential refers to the process by which a nerve impulse, or "action potential," travels along a neuron.
Neurons (nerve cells) have a resting membrane potential, with a slightly negative charge inside compared to outside. This is maintained by ion channels, such as sodium (Na+) and potassium (K+) channels, which control the flow of ions. When a stimulus, like a touch or a signal from another neuron, triggers the neuron, sodium channels open, allowing sodium ions to...

Reaction Mechanisms: Rate-limiting Step Approximation

Reaction Mechanisms: Rate-limiting Step Approximation

The rate-determining step, or RDS, in a chemical reaction is the slowest step that determines the overall reaction rate. It is identified by using the observed rate law and typically involves approximation methods like the RDS approximation or the steady-state approximation.In the RDS approximation, also known as the rate-limiting-step or equilibrium approximation, the reaction mechanism consists of one or more reversible reactions near equilibrium, followed by a slower RDS, and then one or...

Reaction Mechanisms: The Steady-State Approximation

Reaction Mechanisms: The Steady-State Approximation

The steady-state approximation, also referred to as the quasi-steady-state approximation to differentiate it from a true steady state, is a widely used method for simplifying calculations in complex reaction mechanisms. This approach is particularly useful when dealing with multi-step reactions that involve reverse reactions or several steps, which can significantly increase mathematical complexity and make the reactions nearly unsolvable analytically.The steady-state approximation operates on...

Mass Spectrometry: Molecular Fragmentation Overview

Mass Spectrometry: Molecular Fragmentation Overview

The ionization of a molecule into a molecular ion inside the mass spectrometer causes instability in the molecule's structure due to the loss of an electron. This eventually leads to the fragmentation or breaking of some bonds in the molecule. The fragmentation occurs predominantly at specific bonds to yield relatively stable fragments.
One type of fragmentation pattern is the cleavage of a single bond in the molecular ion. The cleavage leads to a radical and a cation. The cleavage can occur at...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by

Same author

Selective dehydrogenation of ammonia borane to polycondensated BN rings catalysed by ruthenium olefin complexes.

Chemical communications (Cambridge, England)·2024

Same author

Highly Efficient Base-Free Dehydrogenation of Formic Acid at Low Temperature.

ChemSusChem·2018

Same author

Peroral endoscopic myotomy as salvation technique post-Heller: International experience.

Digestive endoscopy : official journal of the Japan Gastroenterological Endoscopy Society·2017

Same author

Symplectic time-average propagators for the Schrödinger equation with a time-dependent Hamiltonian.

The Journal of chemical physics·2017

Same author

Optical coherence tomography (OCT) prior to peroral endoscopic myotomy (POEM) reduces procedural time and bleeding: a multicenter international collaborative study.

Surgical endoscopy·2016

Same author

The MVAD pump: motor stator core loss characterization.

ASAIO journal (American Society for Artificial Internal Organs : 1992)·2014

Search research articles

Related Experiment Video

Updated: Jun 7, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

On processed splitting methods and high-order actions in path-integral Monte Carlo simulations.

Fernando Casas¹

¹Departament de Matemàtiques and Institut de Matemàtiques i Aplicacions de Castelló (IMAC), Universitat Jaume I, E-12071 Castellón, Spain. fernando.casas@uji.es

The Journal of Chemical Physics

|October 26, 2010

Summary

Processed splitting methods improve path-integral Monte Carlo (PIMC) simulations but can yield negative coefficients. This study analyzes fourth-order schemes, proposing a new method with enhanced stability for PIMC calculations.

More Related Videos

Split Point Analysis and Uncertainty Quantification of Thermal-Optical Organic/Elemental Carbon Measurements

Split Point Analysis and Uncertainty Quantification of Thermal-Optical Organic/Elemental Carbon Measurements

Published on: September 7, 2019

Exploring Caspase Mutations and Post-Translational Modification by Molecular Modeling Approaches

Exploring Caspase Mutations and Post-Translational Modification by Molecular Modeling Approaches

Published on: October 13, 2022

Related Experiment Videos

Last Updated: Jun 7, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

Split Point Analysis and Uncertainty Quantification of Thermal-Optical Organic/Elemental Carbon Measurements

Split Point Analysis and Uncertainty Quantification of Thermal-Optical Organic/Elemental Carbon Measurements

Published on: September 7, 2019

Exploring Caspase Mutations and Post-Translational Modification by Molecular Modeling Approaches

Exploring Caspase Mutations and Post-Translational Modification by Molecular Modeling Approaches

Published on: October 13, 2022

Area of Science:

Computational Physics
Quantum Mechanics

Background:

Processed splitting methods are efficient for path-integral Monte Carlo (PIMC) simulations, approximating thermal density matrices.
Standard integrators and higher-order processed methods can produce negative coefficients, limiting their applicability.

Purpose of the Study:

To analyze the linear stability properties of recently proposed fourth-order PIMC schemes.
To justify the practical behavior of these schemes.
To introduce a novel fourth-order scheme with improved stability.

Main Methods:

Analysis of linear stability properties of fourth-order splitting schemes.
Incorporation of modified potentials to enhance scheme order and stability.
Development and evaluation of a new fourth-order PIMC scheme.

Main Results:

Fourth-order PIMC schemes were analyzed, revealing insights into their stability.
The practical behavior of these schemes was successfully justified.
A new fourth-order scheme was proposed with an enlarged stability interval at equivalent computational cost.

Conclusions:

Modified potentials effectively circumvent issues with negative coefficients in higher-order PIMC schemes.
The analyzed fourth-order schemes offer viable improvements for PIMC simulations.
The proposed new scheme provides enhanced stability, broadening its applicability in PIMC.