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Related Concept Videos

Thermodynamic Potentials01:26

Thermodynamic Potentials

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Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
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Thermodynamics: Chemical Potential and Activity01:10

Thermodynamics: Chemical Potential and Activity

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The effective concentration of a species in a solution can be expressed precisely in terms of its activity. Activity considers the effect of electrolytes present in the vicinity of the species of interest and depends on the ionic strength of the solution. The activity of a species is expressed as the product of molar concentration and the activity coefficient of the species.
The thermodynamic equilibrium constant is more accurately defined in terms of activity rather than concentration.
1.2K
Thermodynamics: Activity Coefficient01:24

Thermodynamics: Activity Coefficient

2.0K
Activity is the measure of the effective concentration of the species in solution. It can be expressed as the product of the molar concentration of the species and its activity coefficient. The activity coefficient is a dimensionless quantity and depends on the total ionic strength of the solution.
The activity coefficient is a measure of the deviation from ideal behavior. When the ionic strength of the solution is minimal, the activity coefficient of an ionic species is close to unity, making...
2.0K
Potentiometry: Overview01:06

Potentiometry: Overview

2.8K
Potentiometry is an analytical technique that measures the potential difference between two electrodes in an electrochemical cell without drawing any significant current that could alter the solution's composition. This method employs an indicator electrode, which exchanges electrons with the analyte solution, and a reference electrode with a constant potential. Each electrode is immersed in a solution comprised of two half-cells. In a conventional setup, the reference electrode serves as...
2.8K
Heating and Cooling Curves02:44

Heating and Cooling Curves

24.0K
When a substance—isolated from its environment—is subjected to heat changes, corresponding changes in temperature and phase of the substance is observed; this is graphically represented by heating and cooling curves.
For instance, the addition of heat raises the temperature of a solid; the amount of heat absorbed depends on the heat capacity of the solid (q = mcsolidΔT). According to thermochemistry, the relation between the amount of heat absorbed or released by a substance, q, and its...
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pV-Diagrams01:18

pV-Diagrams

4.4K
The pV diagram, which is a graph of pressure versus volume of the gas under study, is helpful in describing certain aspects of the substance. When the substance behaves like an ideal gas, the ideal gas equation describes the relationship between its pressure and volume. On a pV diagram, it is common to plot an isotherm, which is a curve showing p as a function of V with the number of molecules and the temperature fixed. Then, for an ideal gas, the product of the pressure of the gas and its...
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Related Experiment Video

Updated: Sep 13, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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High-Temperature Dynamic Behavior in Bulk Liquid Water: A Molecular Dynamics Simulation Study using the OPC and

Andrea Gabrieli1, Marco Sant1, Saeed Izadi2

  • 1Dipartimento di Chimica e Farmacia, Università degli Studi di Sassari, Via Vienna 2, 07100 Sassari, Italy.

Frontiers of Physics
|July 29, 2025
PubMed
Summary
This summary is machine-generated.

Molecular dynamics simulations reveal a temperature-dependent crossover in water behavior, impacting hydrogen bonds and diffusion. This crossover occurs near biologically relevant temperatures, suggesting implications for biomolecular systems.

Keywords:
05.10.-a05.20.Jj05.90.+mBulk Liquid WaterDynamic CrossoverMolecular DynamicsWater Models

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Last Updated: Sep 13, 2025

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Area of Science:

  • Computational physics and chemistry
  • Soft matter physics
  • Biophysics

Background:

  • Understanding the dynamic behavior of bulk water is crucial, especially at temperatures above 300 K.
  • Key properties include diffusion coefficient, hydrogen bond dynamics, and nearest-neighbor lifetimes.
  • Previous experimental studies identified a characteristic crossover temperature (T*) in water's dynamic properties.

Purpose of the Study:

  • To investigate the high-temperature dynamic behavior of bulk water using classical molecular dynamics simulations.
  • To compare the performance of the Optimal Point Charge (OPC) and TIP4P-Ew water models in reproducing experimental observations.
  • To analyze the temperature dependence of diffusion, hydrogen bonding, and nearest-neighbor interactions around the crossover temperature (T*).

Main Methods:

  • Classical molecular dynamics simulations were conducted for bulk water.
  • Two water potentials, OPC and TIP4P-Ew, were employed and compared.
  • Analysis included Arrhenius plots of diffusion coefficients and rotational relaxation, thermal expansion, and hydrogen bond/nearest-neighbor lifetimes.

Main Results:

  • A temperature-induced crossover in water dynamics was observed for both OPC and TIP4P-Ew models, consistent with experimental T* values (around 315 K).
  • The simulations accurately reproduced the experimental crossover in the coefficient of thermal expansion.
  • Hydrogen bond and nearest-neighbor lifetimes were found to cross near T*, with hydrogen bonds dominating below T* and simple liquid behavior emerging above T*.

Conclusions:

  • Both OPC and TIP4P-Ew models capture the essential crossover behavior of water dynamics.
  • The identified crossover temperature (T*) signifies a transition in water's structural dominance from hydrogen bonding to simple liquid-like interactions.
  • The proximity of T* to biologically relevant temperatures warrants further investigation into its impact on biomolecular systems.