Mechanistic Study on Interface Interactions and Its Effect on Crystal Growth─A Case of Cloxacillin Sodium Monohydrate DOI

Jiamin Zhang,

Na Wang,

Yifu Zhang

и другие.

Crystal Growth & Design, Год журнала: 2024, Номер unknown

Опубликована: Ноя. 19, 2024

Solvents are essential factors in influencing the morphology of substances that crystallize from solution. In this study, a combined approach involving molecular dynamics simulations and experimental investigations was employed to investigate impact various solvent systems on crystal cloxacillin sodium monohydrate. The monohydrate predicated using modified attachment energy model, it verified by experiments within seven binary (methanol + butyl acetate, methanol acetone, acetonitrile, isopropyl alcohol, water isopropanol). Furthermore, strong correlation between binding energies solvents with (1 0 1) (0 1 planes their respective growth rates revealed. Structural analyses three principal faces revealed roughness electrostatic potential (ESP) distribution can affect interactions varying degrees. Strong promoted adsorption, impeding adsorption solute molecules thus reducing rate planes. Additionally, radial function analysis further planes, indicating these were primarily governed van der Waals forces Coulombic forces.

Язык: Английский

Core-shell synergistic effect to construct a novel ADN-based composite material with excellent anti-hygroscopicity and high energy release effect DOI

Shaozhu Yin,

Chengyuan Hua,

Baoyun Ye

и другие.

Fuel, Год журнала: 2025, Номер 392, С. 134894 - 134894

Опубликована: Март 2, 2025

Язык: Английский

Процитировано

0
Mechanistic study on the crystal habit of 3,3′-diaminobenzidine in the presence of solvents and additives DOI
Jiawei Zhao,

Na Wang,

Lina Zhou

и другие.

CrystEngComm, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

To better regulate the crystal habit, mechanism of 3,3′-diaminobenzidine habit under action solvents and additives was carefully investigated on basis crystallization thermodynamics.

Язык: Английский

Процитировано

0
First Principles Based Microkinetic Simulations of Ammonium Dinitramide Decomposition on Cu(111) DOI
Qingqing Yang,

Jianfa Chen,

Zihao Yao

и другие.

Materials Today Communications, Год журнала: 2024, Номер 41, С. 110974 - 110974

Опубликована: Ноя. 15, 2024

Язык: Английский

Процитировано

1
Mechanistic Study on Interface Interactions and Its Effect on Crystal Growth─A Case of Cloxacillin Sodium Monohydrate DOI

Jiamin Zhang,

Na Wang,

Yifu Zhang

и другие.

Crystal Growth & Design, Год журнала: 2024, Номер unknown

Опубликована: Ноя. 19, 2024

Solvents are essential factors in influencing the morphology of substances that crystallize from solution. In this study, a combined approach involving molecular dynamics simulations and experimental investigations was employed to investigate impact various solvent systems on crystal cloxacillin sodium monohydrate. The monohydrate predicated using modified attachment energy model, it verified by experiments within seven binary (methanol + butyl acetate, methanol acetone, acetonitrile, isopropyl alcohol, water isopropanol). Furthermore, strong correlation between binding energies solvents with (1 0 1) (0 1 planes their respective growth rates revealed. Structural analyses three principal faces revealed roughness electrostatic potential (ESP) distribution can affect interactions varying degrees. Strong promoted adsorption, impeding adsorption solute molecules thus reducing rate planes. Additionally, radial function analysis further planes, indicating these were primarily governed van der Waals forces Coulombic forces.

Язык: Английский

Процитировано

0