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Related Concept Videos

Molecular Structure and Acidity02:34

Molecular Structure and Acidity

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An acid can be deprotonated to form a conjugate base or an anion. If the produced anion is more stable, then the acid is stronger. On the contrary, if the anion is unstable, then the acid is weaker. Hence, to determine the acidity of the compound, the stability of its conjugate base is studied using various factors.
The size effect explains the change in atomic size on acidity. When comparing the acids formed from elements that belong to the same column in the periodic table, their atomic sizes...
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Acid Strength and Molecular Structure03:05

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Binary Acids and Bases
In the absence of any leveling effect, the acid strength of binary compounds of hydrogen with nonmetals (A) increases as the H-A bond strength decreases down a group in the periodic table. For group 17, the order of increasing acidity is HF < HCl < HBr < HI. Likewise, for group 16, the order of increasing acid strength is H2O < H2S < H2Se < H2Te. Across a row in the periodic table, the acid strength of binary hydrogen compounds increases with increasing...
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Molecular Models02:00

Molecular Models

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Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
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Lewis Structures of Molecular Compounds and Polyatomic Ions02:54

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To draw Lewis structures for complicated molecules and molecular ions, it is helpful to follow a step-by-step procedure as outlined:
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Protein-protein Interfaces02:04

Protein-protein Interfaces

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Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a...
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Structure of Benzene: Molecular Orbital Model01:18

Structure of Benzene: Molecular Orbital Model

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According to the molecular orbital (MO) model, benzene has a planar structure with a regular hexagon of six sp2 hybridized carbons. As shown in Figure 1, each carbon is bonded to three other atoms with C–C–C and H–C–C bond angles of 120°. The C–H bond length is 109 pm, and the C–C bond length is 139 pm which is midway between the single bond length of sp3 hybridized carbons (154 pm) and sp2 hybridized carbons (133 pm).
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Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation
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Structured Ionomer Thin Films at Water Interface: Molecular Dynamics Simulation Insight.

Dipak Aryal, Anupriya Agrawal, Dvora Perahia

  • 1Sandia National Laboratories , Albuquerque, New Mexico 87185, United States.

Langmuir : the ACS Journal of Surfaces and Colloids
|August 24, 2017
PubMed
Summary
This summary is machine-generated.

Molecular dynamics simulations reveal how complex polymers rearrange at water interfaces. Ionic segments move to the surface, while hydrophobic blocks collapse, creating a dynamic internal network.

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Area of Science:

  • Polymer Science
  • Materials Science
  • Surface Chemistry

Background:

  • Controlling thin films of ionizable polymers at water interfaces is crucial for diverse applications.
  • Increasing chemical diversity in polymers presents challenges in controlling their structure and dynamics.

Purpose of the Study:

  • To gain molecular insight into the structure and dynamics of complex polymer thin films at water interfaces.
  • To investigate the self-assembly and rearrangement behavior of ABCBA topology polymers upon water exposure.

Main Methods:

  • Utilized molecular dynamics (MD) simulations to model polymer thin films.
  • Analyzed the composition of interfacial and bulk regions as a function of water exposure time.

Main Results:

  • Observed interfacial rearrangements with buried ionic segments migrating towards the water interface.
  • Hydrophobic blocks collapsed and rearranged to minimize water exposure.
  • Water exposure led to the disruption of ionic clusters, forming a dynamic hydrophilic internal network within hydrophobic segments.

Conclusions:

  • Complex polymer architectures exhibit dynamic self-assembly at water interfaces.
  • The interplay between ionic and hydrophobic segments dictates interfacial structure and dynamics.
  • MD simulations provide valuable molecular-level understanding for designing functional polymer interfaces.