Jove
Visualize
Contáctanos
JoVE
x logofacebook logolinkedin logoyoutube logo
ACERCA DE JoVE
Visión GeneralLiderazgoBlogCentro de Ayuda JoVE
AUTORES
Proceso de PublicaciónConsejo EditorialAlcance y PolíticasRevisión por ParesPreguntas FrecuentesEnviar
BIBLIOTECARIOS
TestimoniosSuscripcionesAccesoRecursosConsejo Asesor de BibliotecasPreguntas Frecuentes
INVESTIGACIÓN
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchivo
EDUCACIÓN
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualCentro de Recursos para ProfesoresSitio de Profesores
Términos y Condiciones de Uso
Política de Privacidad
Políticas

Videos de Conceptos Relacionados

Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

723
A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
723
Molecular Shape and Polarity03:37

Molecular Shape and Polarity

73.8K
Dipole Moment of a Molecule
73.8K
Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model01:09

Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model

764
Various dissolution theories provide insight into the factors that influence the dissolution rate. Danckwerts' Model suggests that turbulence, rather than a stagnant layer, characterizes the dissolution medium at the solid-liquid interface. In this model, the agitated solvent contains macroscopic packets that move to the interface via eddy currents, facilitating the absorption and delivery of the drug to the bulk solution. The regular replenishment of solvent packets maintains the...
764
Intermolecular Forces in Solutions02:28

Intermolecular Forces in Solutions

38.6K
The formation of a solution is an example of a spontaneous process, a process that occurs under specified conditions without energy from some external source.
When the strengths of the intermolecular forces of attraction between solute and solvent species in a solution are no different than those present in the separated components, the solution is formed with no accompanying energy change. Such a solution is called an ideal solution. A mixture of ideal gases (or gases such as helium and argon,...
38.6K
Van der Waals Interactions01:24

Van der Waals Interactions

70.2K
Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
70.2K
Theories of Dissolution: Diffusion Layer Model01:15

Theories of Dissolution: Diffusion Layer Model

1.6K
Dissolution, the process by which drug particles dissolve in a solvent, is explained by the diffusion layer model, a theoretical framework that simulates the absorption of oral drugs and allows us to analyze experimental data.
This process starts with a thin layer, saturated with the drug, forming at the interface between the solid and liquid. The solute then diffuses from this layer into the main solution. The Noyes-Whitney equation suggests that the rate of dissolution relies on the diffusion...
1.6K

También podría leer

Artículos Relacionados

Artículos vinculados a este trabajo por autores compartidos, revista y gráfico de citas.

Ordenar por
Same author

Small Structural Variations, Large Functional Consequences: Comparative Analysis Reveals Structural Control of Ubiquitylation Site Selection by BRCA1/BARD1.

bioRxiv : the preprint server for biology·2026
Same author

Decoding the Conformational Dynamics and Hyperactivity of Histone H3K36 N-Methyltransferase in Oncogenic Mutations via tICA and Markov State Modeling.

bioRxiv : the preprint server for biology·2026
Same author

Reversing the Fold: Polyanionic Macrocycle Dissolves αA66-80 Crystallin Peptide Aggregates.

Biomacromolecules·2026
Same author

Asymmetry-induced distinct mechanisms and the transporting role of sodium in bacterial fluoride channel Fluc.

bioRxiv : the preprint server for biology·2026
Same author

Identification of a novel TLR7 gain-of-function variant that underlies systemic lupus erythematosus.

Journal of human immunity·2026
Same author

The molecular mechanism of fluoride export by the eukaryotic fluoride channel FEX.

Nature communications·2025

Video Experimental Relacionado

Updated: Jan 15, 2026

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

3.1K

Campo de fuerza polarizable escalado por carga para modelar la difusión en disolventes eutécticos profundos

Rakhat Alakenova1, Hedieh Torabifard1

  • 1Department of Chemistry and Biochemistry, The University of Texas at Dallas, 800 West Campbell Road, Richardson, Texas 75080, United States.

The journal of physical chemistry. B
|January 14, 2026
PubMed
Resumen
Este resumen es generado por máquina.

El modelado preciso de la autodifusividad en disolventes eutécticos profundos (DES) se logra escalando las cargas en el campo de fuerza AMOEBA. Este método reproduce con éxito los datos experimentales para varias composiciones de DES.

Palabras clave:
disolventes eutécticos profundoscampo de fuerza AMOEBAautodifusividadescalado de cargasimulación molecularquímica computacional

Más Videos Relacionados

An Experimental and Finite Element Protocol to Investigate the Transport of Neutral and Charged Solutes across Articular Cartilage
07:57

An Experimental and Finite Element Protocol to Investigate the Transport of Neutral and Charged Solutes across Articular Cartilage

Published on: April 23, 2017

6.5K
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.3K

Videos de Experimentos Relacionados

Last Updated: Jan 15, 2026

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

3.1K
An Experimental and Finite Element Protocol to Investigate the Transport of Neutral and Charged Solutes across Articular Cartilage
07:57

An Experimental and Finite Element Protocol to Investigate the Transport of Neutral and Charged Solutes across Articular Cartilage

Published on: April 23, 2017

6.5K
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.3K

Área de la Ciencia:

  • Química Computacional
  • Ciencia de Materiales
  • Química Física

Sus antecedentes:

  • El modelado preciso de la autodifusividad en disolventes eutécticos profundos (DES) es crucial para aplicaciones en electroquímica y separaciones.
  • Las complejas distribuciones de enlaces de hidrógeno y cargas en los DES plantean desafíos para las simulaciones moleculares.

Objetivo del estudio:

  • Investigar la auto-difusión traslacional en DES basados en cloruro de colina utilizando el campo de fuerza polarizable AMOEBA.
  • Validar el campo de fuerza contra la mecánica cuántica y los datos experimentales.
  • Establecer una estrategia de modelado transferible para los DES.

Principales métodos:

  • Se utilizó el campo de fuerza polarizable AMOEBA para simulaciones moleculares.
  • Se empleó el escalado de monopolos dirigido para las cargas atómicas.
  • Se validaron los resultados de la simulación frente a cálculos de mecánica cuántica y mediciones experimentales.

Principales resultados:

  • El campo de fuerza AMOEBA, con escalado de carga, reprodujo con precisión la autodifusividad experimental en DES.
  • Los DES no hidroxílicos requirieron un escalado de +10% de los monopolos de cloruro de colina.
  • Los DES ricos en hidroxilos necesitaron un escalado uniforme de -10% de los iones y donantes de enlaces de hidrógeno.
  • El modelo capturó con éxito la influencia de la identidad del donante en la difusividad y reprodujo las propiedades estructurales.

Conclusiones:

  • El escalado de carga en el campo de fuerza AMOEBA proporciona un método preciso y transferible para modelar la autodifusividad de los DES.
  • Este enfoque supera las limitaciones en la simulación de sistemas DES complejos.
  • Los hallazgos ofrecen puntos de referencia para el desarrollo de futuros campos de fuerza polarizables para aplicaciones DES.