scholarly journals Microscopic Diffusion Characteristics of Linear Alkylbenzene Sulfonates on the Surface of Anthracite: The Influence of Different Attachment Sites of Benzene Ring in the Backbone

Minerals ◽  
2021 ◽  
Vol 11 (10) ◽  
pp. 1045
Author(s):  
Xuanlai Chen ◽  
Guochao Yan ◽  
Xianglin Yang ◽  
Guang Xu ◽  
Shuai Wei
Keyword(s):  
Benzene Ring ◽  
Functional Groups ◽  
Relative Concentration ◽  
Attachment Site ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Linear Alkylbenzene ◽  
Attachment Sites ◽  
Diffusion Characteristics ◽  
Linear Alkylbenzene Sulfonates

In order to explore the effect of the attachment site of the benzene ring in the backbone of the surfactant on its diffusion characteristics on the surface of anthracite, the molecular dynamics simulation method was used, and the four isomers (m-C16, m = 2,4,6,8; m represents the attachment site of the benzene ring in the backbone) of sodium hexadecyl benzene sulfonate (SHS) were selected. Binary models of surfactant/anthracite, surfactant/graphene modified by oxygen-containing functional groups, and a ternary model of water/surfactant/anthracite were constructed. By analyzing a series of properties such as interaction energy, contact surface area, relative concentration distribution, radial distribution function, hydrophobic tail chain order parameter, etc., it is concluded that the adsorption strength of 4-C16 on the surface of anthracite is the highest; the reason is that 4-C16 has the highest degree of aggregation near the oxygen-containing functional groups on the surface of anthracite. Further investigations find that 4-C16 can be densely covered on the ketone group, and the longer branch chain of 4-C16 has the highest degree of order in the Z-axis direction.

scholarly journals Improving Atom Type Diversity and Sampling in Co-Solvent Simulations Using λ-Dynamics

2019 ◽  
Author(s):  
Amr Mahmoud ◽  
Ying Yang ◽  
Markus Lill
Keyword(s):  
Functional Groups ◽  
Md Simulation ◽  
Simulation Method ◽  
Chemical Diversity ◽  
Dynamics Simulation ◽  
Test Cases ◽  
Rank Ligand ◽  
Atom Type ◽  
New Approach ◽  
Pharmacophoric Feature

<div>Here we present a novel co-solvent MD simulation method based on the lambda-dynamics simulation concept that aims to address a serious issue of current co-solvent simulation approaches, the limited chemical diversity of probe molecules ignoring the chemical context of the pharmacophoric feature represented by a probe. The new concept significantly increases the chemical diversity of functional groups investigated during co-solvent simulations. Application to four different test cases highlights the utility of the new approach to identify binding preferences of different functional groups and to correctly rank ligand series that differ by their substitution patterns.</div>

scholarly journals Improving Atom Type Diversity and Sampling in Co-Solvent Simulations Using λ-Dynamics

2019 ◽  
Author(s):  
Amr Mahmoud ◽  
Ying Yang ◽  
Markus Lill
Keyword(s):  
Functional Groups ◽  
Md Simulation ◽  
Simulation Method ◽  
Chemical Diversity ◽  
Dynamics Simulation ◽  
Test Cases ◽  
Rank Ligand ◽  
Atom Type ◽  
New Approach ◽  
Pharmacophoric Feature

<div>Here we present a novel co-solvent MD simulation method based on the lambda-dynamics simulation concept that aims to address a serious issue of current co-solvent simulation approaches, the limited chemical diversity of probe molecules ignoring the chemical context of the pharmacophoric feature represented by a probe. The new concept significantly increases the chemical diversity of functional groups investigated during co-solvent simulations. Application to four different test cases highlights the utility of the new approach to identify binding preferences of different functional groups and to correctly rank ligand series that differ by their substitution patterns.</div>

scholarly journals The Structure and Crystallizing Process of NiAu Alloy: A Molecular Dynamics Simulation Method

2021 ◽  
Vol 5 (1) ◽  
pp. 18
Author(s):  
Dung Nguyen Trong ◽  
Van Cao Long ◽  
Ştefan Ţălu
Keyword(s):  
Heating Rate ◽  
Atomic Number ◽  
Crystallization Process ◽  
Amorphous State ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Glass Temperature ◽  
Structural Units ◽  
The Common ◽  
Moving Process

This paper studies the influence of factors such as heating rate, atomic number, temperature, and annealing time on the structure and the crystallization process of NiAu alloy. Increasing the heating rate leads to the moving process from the crystalline state to the amorphous state; increasing the temperature (T) also leads to a changing process into the liquid state; when the atomic number (N), and t increase, it leads to an increased crystalline process. As a result, the dependence between size (l) and atomic number (N), the total energy of the system (Etot) with N as l~N−1/3, and −Etot always creates a linear function of N, glass temperature (Tg) of the NiAu alloy, which is Tg = 600 K. During the study, the number of the structural units was determined by the Common Neighborhood Analysis (CNA) method, radial distribution function (RDF), size (l), and Etot. The result shows that the influencing factors to the structure of NiAu alloy are considerable.

Anaerobic Degradation Pathway of Linear Alkylbenzene Sulfonates (LAS) in Sulfate-Reducing Marine Sediments

2010 ◽  
Vol 44 (5) ◽  
pp. 1670-1676 ◽  
Author(s):  
Pablo A. Lara-Martín ◽  
Abelardo Gómez-Parra ◽  
José Luis Sanz ◽  
Eduardo González-Mazo
Keyword(s):  
Marine Sediments ◽  
Anaerobic Degradation ◽  
Degradation Pathway ◽  
Linear Alkylbenzene ◽  
Sulfate Reducing ◽  
Linear Alkylbenzene Sulfonates

Femtosecond photoelectron spectroscopy of the I2− anion: A semiclassical molecular dynamics simulation method

1999 ◽  
Vol 110 (8) ◽  
pp. 3736-3747 ◽  
Author(s):  
Victor S. Batista ◽  
Martin T. Zanni ◽  
B. Jefferys Greenblatt ◽  
Daniel M. Neumark ◽  
William H. Miller
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Photoelectron Spectroscopy ◽  
Simulation Method ◽  
Dynamics Simulation

Fate and Distribution of Linear Alkylbenzene Sulfonates in the Littoral Environment

1998 ◽  
Vol 32 (11) ◽  
pp. 1636-1641 ◽  
Author(s):  
Eduardo González-Mazo ◽  
Jesus María Forja ◽  
Abelardo Gómez-Parra
Keyword(s):  
Linear Alkylbenzene ◽  
Linear Alkylbenzene Sulfonates

Self-diffusion of lignite/water under different temperatures and pressure: A molecular dynamics study

2016 ◽  
Vol 30 (01) ◽  
pp. 1550253 ◽  
Author(s):  
Xinjian Liu ◽  
Yu Jin ◽  
Congliang Huang ◽  
Jingfeng He ◽  
Zhonghao Rao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Water System ◽  
Simulation Method ◽  
The Self ◽  
Dynamics Simulation ◽  
Low Rank ◽  
Self Diffusion ◽  
Change Mechanism ◽  
Different Temperatures ◽  
Temperature And Pressure

Temperature and pressure have direct and remarkable implications for drying and dewatering effect of low rank coals such as lignite. To understand the microenergy change mechanism of lignite, the molecular dynamics simulation method was performed to study the self-diffusion of lignite/water under different temperatures and pressure. The results showed that high temperature and high pressure can promote the diffusion of lignite/water system, which facilitates the drying and dewatering of lignite. The volume and density of lignite/water system will increase and decrease with temperature increasing, respectively. Though the pressure within simulation range can make lignite density increase, the increasing pressure showed a weak impact on variation of density.

THE "FOLDING" BEHAVIORS OF HOMOPOLYMERS WITH ONE END FIXED

2004 ◽  
Vol 18 (15) ◽  
pp. 2123-2139 ◽  
Author(s):  
BIN XUE ◽  
JUN WANG ◽  
WEI WANG
Keyword(s):  
Molecular Dynamics ◽  
Chain Length ◽  
Conformational Changes ◽  
Canonical Ensemble ◽  
Interaction Strength ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Radius Of Gyration ◽  
Native Conformation ◽  
Collapse Temperature

We study the "folding" behaviors of homopolymers with one end fixed. By using canonical ensemble molecular dynamics simulation method, we observe the conformational changes during folding processes. Long chains collapse to the helical nuclei, then regroup to helix from the free-end to form the compact conformations through the middle stages of helix-like coil and helix-like cone, while short chains do not apparently have the above mentioned middle stages. Through simulated annealing, the native conformation of homopolymer chain in our model is found to be helix. We show the relations between specific heat C v (T) and radius of gyration R g (T) as functions of temperature, chain length and the interaction strength, respectively. We find that these two quantities match well and can be combined to interpret the "folding" process of the homopolymer. It is found that the collapse temperature Tθ and the native-like folding temperature T f do not change with the chain length in our model, however the interaction strength affects the values of Tθ and T f .

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