Energetic analysis of succinic acid in water droplets: insight into the size-dependent solubility of atmospheric nanoparticles

2021 ◽  
Author(s):  
Chuchu Chen ◽  
Xiaoxiang Wang ◽  
Kurt Binder ◽  
Mohammad Mehdi Ghahremanpour ◽  
David van der Spoel ◽  
...  
Keyword(s):  
Succinic Acid ◽  
Size Dependence ◽  
Volume Ratio ◽  
Size Dependent ◽  
Bulk Volume ◽  
Energetic Analysis ◽  
Entropic Effect ◽  
Dynamics Simulations ◽  
Enhanced Surface ◽  
Potential Of Mean Forces

<p>Size-dependent solubility is prevalent in atmospheric nanoparticles, but a molecular level understanding is still insufficient, especially for organic compounds. Here, we performed molecular dynamics simulations to investigate the size dependence of succinic acid solvation on the scale of ~1-4 nm with the potential of mean forces method. Our analyses reveal that the surface preference of succinic acid is stronger for a droplet than the slab of the same size, and the surface propensity is enhanced due to the curvature effect as the droplet becomes smaller. Energetic analyses show that such surface preference is primarily an enthalpic effect in both systems, while the entropic effect further enhances the surface propensity in droplets. On the other hand, with decreasing droplet size, the solubility of succinic acid in the internal bulk volume may decrease, imposing an opposite effect on the size dependence of solubility as compared with the enhanced surface propensity. Meanwhile, structural analyses, however, show that the surface to internal bulk volume ratio increases drastically, especially when considering the surface in respect to succinic acid, e.g., for droplet with radius of 1 nm, the internal bulk volume would be already close to zero for the succinic acid molecule.</p>

scholarly journals Energetic analysis of succinic acid in water droplets: insight into the size-dependent solubility of atmospheric nanoparticles

2021 ◽  
Author(s):  
Chuchu Chen ◽  
Xiaoxiang Wang ◽  
Kurt Binder ◽  
Mohammad Mehdi Ghahremanpour ◽  
David van der Spoel ◽  
...  
Keyword(s):  
Succinic Acid ◽  
Size Dependence ◽  
Volume Ratio ◽  
Size Dependent ◽  
Bulk Volume ◽  
Energetic Analysis ◽  
Entropic Effect ◽  
Dynamics Simulations ◽  
Enhanced Surface ◽  
Potential Of Mean Forces

Abstract. Size-dependent solubility is prevalent in atmospheric nanoparticles, but a molecular level understanding is still insufficient, especially for organic compounds. Here, we performed molecular dynamics simulations to investigate the size dependence of succinic acid solvation on the scale of ~1–4 nm with the potential of mean forces method. Our analyses reveal that the surface preference of succinic acid is stronger for a droplet than the slab of the same size, and the surface propensity is enhanced due to the curvature effect as the droplet becomes smaller. Energetic analyses show that such surface preference is primarily an enthalpic effect in both systems, while the entropic effect further enhances the surface propensity in droplets. On the other hand, with decreasing droplet size, the solubility of succinic acid in the internal bulk volume may decrease, imposing an opposite effect on the size dependence of solubility as compared with the enhanced surface propensity. Meanwhile, structural analyses, however, show that the surface to internal bulk volume ratio increases drastically, especially when considering the surface in respect to succinic acid, e.g., for droplet with radius of 1 nm, the internal bulk volume would be already close to zero for the succinic acid molecule.

Size Dependent Interface Energy of Nanomaterials

2009 ◽  
Vol 155 ◽  
pp. 3-70 ◽  
Author(s):  
H.M. Lu
Keyword(s):  
Size Dependence ◽  
Volume Ratio ◽  
Interface Energy ◽  
Vapor Interface ◽  
Nanoscale Structures ◽  
Size Dependent ◽  
Temperature Dependences ◽  
Low Dimensional ◽  
Solid Liquid Interface ◽  
Low Dimensional Materials

The reduction of size of the low dimensional materials leads to a dramatic increase of surface-to-volume ratio. The properties of a solid are essentially controlled by related surface/interface energies. Although such changes are believed to dominate behaviors of nanoscale structures, little experience or intuition for the expected phenomena, especially the size dependent properties and their practical implications, are modeled. In this contribution, the classic thermodynamics as a powerful traditional theoretical tool is used to model different bulk interface energies and the corresponding size dependences where emphasis on the size dependence of interface energy is given, which is induced by size dependence of coherent energy of atoms within nanocrystals. It is found that solid-vapor interface energy, liquid-vapor interface energy, solid-liquid interface energy, and solid-solid interface energy of nanoparticles and thin films fall as their diameters or thickness decrease to several nanometers while the solid-vapor interface energy ratio between different facets is size-independent and is equal to the corresponding bulk ratio. The predictions of the established analytic models without any free parameter, such as size and temperature dependences of these four kinds of interface energies, are in agreement with the experimental or other theoretical results of different kinds of low dimensional materials with different chemical bond natures.

MOLECULAR-DYNAMICS SIMULATIONS OF NICKEL CLUSTERS

2000 ◽  
Vol 11 (05) ◽  
pp. 1013-1024 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
BILAL GÜNEŞ ◽  
PERVIN GÜNEŞ
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Size Dependence ◽  
Nearest Neighbor ◽  
Potential Energy Function ◽  
Model Potential ◽  
Size Dependent ◽  
Nickel Clusters ◽  
Dynamics Simulations ◽  
Stable Structures

Structural stability and energetics of nickel clusters, NiN (N =3-459), have been investigated by molecular-dynamics simulations. A size-dependent empirical model potential energy function has been used in the simulations. Stable structures of the microclusters with sizes N = 3-55 and clusters generated from fcc crystal structure with sizes N = 79-459 have been determined by molecular-dynamics simulations. It has been found that the five-fold symmetry appears on the surface of the spherical clusters. The average coordination number shows a size-dependent characteristic, on the other hand the average nearest-neighbor distance does not show a size-dependence.

SIZE-DEPENDENT EFFECTS IN ATOMIC CLUSTERS

2020 ◽  
Author(s):  
A. S. Sharipov ◽  
◽  
B. I. Loukhovitski ◽  
Keyword(s):  
Binding Energy ◽  
Physical Properties ◽  
Size Dependence ◽  
Atomic Clusters ◽  
Energy Collision ◽  
Size Dependent

The size-dependence of different physical properties of atomic clusters (by the example of binding energy, collision diameter, and static isotropic polarizability) is discussed.

Size-Dependent Elasticity of Silicon Nanowires

2009 ◽  
Vol 60-61 ◽  
pp. 315-319 ◽  
Author(s):  
W.W. Zhang ◽  
Qing An Huang ◽  
H. Yu ◽  
L.B. Lu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Silicon Nanowires ◽  
First Principles ◽  
Si Nanowires ◽  
Size Dependent ◽  
Reconstructed Surfaces ◽  
Strain Relationship ◽  
Dynamics Simulations ◽  
Good Agreement

Molecular dynamics simulations are carried out to characterize the mechanical properties of [001] and [110] oriented silicon nanowires, with the thickness ranging from 1.05nm to 3.24 nm. The nanowires are taken to have ideal surfaces and (2×1) reconstructed surfaces, respectively. A series of simulations for square cross-section Si nanowires have been performed and Young’s modulus is calculated from energy–strain relationship. The results show that the elasticity of Si nanowires is strongly depended on size and surface reconstruction. Furthermore, the physical origin of above results is analyzed, consistent with the bond loss and saturation concept. The results obtained from the molecular dynamics simulations are in good agreement with the values of first-principles. The molecular dynamics simulations combine the accuracy and efficiency.

Smart Theranostic Applications of Metal Nanoparticles Against Cancer

2021 ◽  
pp. 319-336
Author(s):  
Malathi Balasubramaniyan ◽  
Abdul Azeez Nazeer ◽  
Vimalraj Vinayagam ◽  
Sudarshana Deepa Vijaykumar
Keyword(s):  
Metal Nanoparticles ◽  
Complex Disease ◽  
Volume Ratio ◽  
Biological Properties ◽  
Diagnostic Tools ◽  
Theranostic Agent ◽  
Ancient Times ◽  
Theranostic Applications ◽  
Synthesis Methodology ◽  
Enhanced Surface

Metals such as silver, gold, and copper were used in ancient times for their medicinal properties. When these metals are converted to nanoparticles, they show unique and advanced physicochemical and biological properties due to their enhanced surface to volume ratio. Hence, these properties are utilized by researchers to develop highly specific diagnostic tools as well as a therapeutic agent against cancer. Cancer is a complex disease-causing desolation and death. Early detection and treatment is the only way to evade mortality. This chapter focuses on metal nanoparticles used as a theranostic agent against cancer. It summarizes the synthesis methodology along with their advantages, drawbacks and characterizations. Their recent application in diagnosing and treating cancer has also been highlighted.

scholarly journals Size-dependent thermodynamic structural selection in colloidal crystallization

2019 ◽  
Vol 5 (9) ◽  
pp. eaaw5912 ◽  
Author(s):  
Evan Pretti ◽  
Hasan Zerze ◽  
Minseok Song ◽  
Yajun Ding ◽  
Runfang Mao ◽  
...  
Keyword(s):  
Self Assembly ◽  
Colloidal Particles ◽  
Size Dependence ◽  
Fluid Phase ◽  
Two Dimensions ◽  
Size Dependent ◽  
Colloidal Crystallization ◽  
Kinetic Effects ◽  
Physical Phenomena ◽  
Surrounding Fluid

Nucleation and growth of crystalline phases play an important role in a variety of physical phenomena, ranging from freezing of liquids to assembly of colloidal particles. Understanding these processes in the context of colloidal crystallization is of great importance for predicting and controlling the structures produced. In many systems, crystallites that nucleate have structures differing from those expected from bulk equilibrium thermodynamic considerations, and this is often attributed to kinetic effects. In this work, we consider the self-assembly of a binary mixture of colloids in two dimensions, which exhibits a structural transformation from a non–close-packed to a close-packed lattice during crystal growth. We show that this transformation is thermodynamically driven, resulting from size dependence of the relative free energy between the two structures. We demonstrate that structural selection can be entirely thermodynamic, in contrast to previously considered effects involving growth kinetics or interaction with the surrounding fluid phase.

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