<i>Ab initio</i> molecular dynamics simulation of Na-doped aluminosilicate glasses and glass-water interaction

Baral, Khagendra; Li, Aize; Ching, W. Y.

doi:10.1063/1.5092617

Cited by 15 publications

(21 citation statements)

References 95 publications

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“…Si-O 1.60 (0.00) 1.60 (0.01) 1.61-1.66, X-ray and neutron diffraction 44,45,47,48,51,52, ; 1.60, EXAFS 85 1.62-1.63, FF MD 36,44,45,53 ; 1.62, RMC 48,86 ; 1.61-1.64, ab initio MD 87 Al-O 1.72 (0.00) 1.73 (0.00) ∼1.74-1.77, X-ray/neutron diffraction Note: The values in the brackets are one standard deviation based on all the 10 compositions, and the raw data are given in Table S2. Literature data (from both experiments and simulation) on different types of silicate glasses (rhyolitic glasses, 23 CaO-MgO-Al 2 O 3 -SiO 2 (CMAS), 36,39,44,45 MgO-Al 2 O 3 -TiO 2 -SiO 2 (MATS), 86 CaO-MgO-K 2 O-SiO 2 (CMKS), 49 CaO-Al 2 O 3 -SiO 2 (CAS), 46,56,89,63,84 MgO-Al 2 O 3 -SiO 2 (MAS), 48 FeO-Al 2 O 3 -SiO 2 (FAS), 51,52 CaO-Na 2 O-SiO 2 (CNS), 85,92 CaO-FeO-SiO 2 (CFS), 53 CaO-TiO 2 -SiO 2 (CTS), 54 Na 2 O-TiO 2 -SiO 2 (NTS), 54 Na 2 O-FeO-SiO 2 (NFS), 88 47,90,[70][71][72] Na 2 O-SiO 2 (NS), 85,92,90,…”

Section: Nearest Interatomic Distance (å) Atom-atom Pair Pedone_fe2 Pedone_fe3 Experimental Data In the Literature Simulation Data In Thementioning

confidence: 99%

“…These results are generally consistent with previous investigations on aluminosilicate glasses, where V-fold Mg 48,61,62 and VI-and VII-fold Ca 63,57,[64][65][66] are often reported as the dominant species. Nevertheless, previous 25 Mg nuclear magnetic resonance (NMR) studies on MAS and CMAS glasses show Mg is mainly in six-coordination, 65,67 Note: Literature data on different types of silicate glasses (e.g., rhyolitic glasses, [23][24][25]27 andesite glasses, 24 basaltic/felsic glasses, 26 CaO-MgO-Al 2 O 3 -SiO 2 (CMAS), 36,45,57,65 and Na 2 O-CaO-Al 2 O 3 -SiO 2 (NCAS), 95 MgO-Al 2 O 3 -TiO 2 -SiO 2 (MATS), 86 CaO-FeO x -Na 2 O-SiO 2 , 94 CaO- 94 CaO-Al 2 O 3 -SiO 2 (CAS), 36,46,63,64,93 MgO-Al 2 O 3 -SiO 2 (MAS), 48,61 FeO-CaO-SiO 2 (FCS), 51 K 2 O-TiO 2 -SiO 2 (KTS), 54,60 Na 2 O-TiO 2 -SiO 2 (NTS), 54,60 Na 2 O-Al 2 O 3 -SiO 2 (NAS), 87 CaO-TiO 2 -SiO 2 (CTS), 54 Na 2 O-FeO-SiO 2 (NFS), 88 CaO-FeO-SiO 2 (CFS), 53 MS, 50,67 Na 2 O-SiO 2 (NS),…”

Section: Coordination Chemistrymentioning

confidence: 99%

“…The values in the brackets are one standard deviation based on all the ten compositions, and the raw data are given in Table S2 of the Supplementary Material. Literature data (from both experiments and simulation) on different types of silicate glasses (rhyolitic glasses 23 , CaO-MgO-Al2O3-SiO2 (CMAS) 34,37,39 , MgO-Al2O3-TiO2-SiO2 (MATS) 52 , CaO-MgO-K2O-SiO2 (CMKS) 45 , CaO-Al2O3-SiO2 (CAS) 42,53,54,55,56 , MgO-Al2O3-SiO2 (MAS) 44 , FeO-Al2O3-SiO2 (FAS) 47,48 , CaO-Na2O-SiO2 (CNS) 57,58 , CaO-FeO-SiO2 (CFS) 49 , CaO-TiO2-SiO2 (CTS) 50 , Na2O-TiO2-SiO2 (NTS) 50 , Na2O-FeO-SiO2 (NFS) 59 , K2O-TiO2-SiO2 (KTS) 50 , Na2O-Al2O3-SiO2 (NAS) 58,60,61 , K2O-SiO2 (KS) 43,62,63,64,65 , Na2O-SiO2 (NS) 57,58,62,63,64 , and TiO2-SiO2 (TS) 51 ) are given for comparisons. EXAFS:…”

Section: Generation Of Glass Structuresmentioning

confidence: 99%

“…Table 5. Summary of oxygen coordination numbers (CNs) for different metal cations in different types of silicate glasses (e.g., rhyolitic glasses 23,24,25,27 , andesite glasses 24 , basaltic/felsic glasses 26 , CMAS 66,73 , and NCAS 78 , MATS 52 , CAS 42,55,72,79 , MAS 44,70 , FCS 47 , KTS 50,69 , NTS 50,69 , NAS 61 , CTS 50 , NFS 59 , CFS 49 , MS 46,75 , NS 62,63,64 , KS 43,62,63,64,65 , and TS 51 ) from the literature data.…”

Section: Coordination Chemistrymentioning

confidence: 99%

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Development of structural descriptors to predict dissolution rate of volcanic glasses: Molecular dynamic simulations

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2021

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Establishing the composition-structure-property relationships for amorphous materials is critical for many important natural and engineering processes, including the dissolution of highly complex volcanic glasses. In this investigation, we performed force field molecular dynamics (MD) simulations to generate detailed structural representations for 10 natural CaO-MgO-Al 2 O 3 -SiO 2 -TiO 2 -FeO-Fe 2 O 3 -Na 2 O-K 2 O glasses with compositions ranging from rhyolitic to basaltic. Based on the resulting atomic structural representations at 300 K, we have calculated the partial radial distribution functions, nearest interatomic distances and coordination number, which are consistent with the literature data on silicate-based glasses. Based on these structural attributes and classical bond valence models, we have introduced a novel structural descriptor, that is, average metal-oxygen (M-O) bond strength parameter, which has captured the log dissolution rates of the 10 glasses at both acidic and basic conditions (based on literature data) with R 2 values of ∼0.80-0.92 based on linear regression. This structural descriptor is seen to outperform several other structural descriptors also derived from MD simulation results, including the average metal oxide dissociation energy, the average self-diffusion coefficient of all the atoms at 2000 K, and the energy barrier of self-diffusion. Furthermore, we showed that the MD-derived descriptors generally exhibit better predictive performance than the degree of depolymerization parameter commonly used to describe glass and mineral reactivity. The results suggest that the structural descriptors derived from MD simulations, especially the average M-O bond strength parameter, are promising structural descriptors for connecting composition with dissolution rates of highly complex natural glasses.

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Section: Nearest Interatomic Distance (å) Atom-atom Pair Pedone_fe2 Pedone_fe3 Experimental Data In the Literature Simulation Data In Thementioning

confidence: 99%

Section: Coordination Chemistrymentioning

confidence: 99%

Section: Generation Of Glass Structuresmentioning

confidence: 99%

Section: Coordination Chemistrymentioning

confidence: 99%

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Development of structural descriptors to predict dissolution rate of volcanic glasses: Molecular dynamic simulations

Gong

Olivetti

2021

J Am Ceram Soc.

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“…In the past, we have successfully demonstrated the applicability of AIMD in the study of oxide glassy materials and fluoride salts [ 74 , 75 , 76 , 77 ]. Our accomplishment in the present work is applying AIMD to a relatively small peptide structure that looks quite promising.…”

Section: Discussion and Summarymentioning

confidence: 99%

Solvent Effect on the Structure and Properties of RGD Peptide (1FUV) at Body Temperature (310 K) Using Ab Initio Molecular Dynamics

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The structure and properties of the arginine-glycine-aspartate (RGD) sequence of the 1FUV peptide at 0 K and body temperature (310 K) are systematically investigated in a dry and aqueous environment using more accurate ab initio molecular dynamics and density functional theory calculations. The fundamental properties, such as electronic structure, interatomic bonding, partial charge distribution, and dielectric response function at 0 and 310 K are analyzed, comparing them in dry and solvated models. These accurate microscopic parameters determined from highly reliable quantum mechanical calculations are useful to define the range and strength of complex molecular interactions occurring between the RGD peptide and the integrin receptor. The in-depth bonding picture analyzed using a novel quantum mechanical metric, the total bond order (TBO), quantifies the role played by hydrogen bonds in the internal cohesion of the simulated structures. The TBO at 310 K decreases in the dry model but increases in the solvated model. These differences are small but extremely important in the context of conditions prevalent in the human body and relevant for health issues. Our results provide a new level of understanding of the structure and properties of the 1FUV peptide and help in advancing the study of RGD containing other peptides.

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Predicting CaO-(MgO)-Al2O3-SiO2 glass reactivity in alkaline environments from force field molecular dynamics simulations

Gong

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2021

Cement and Concrete Research

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Ab initio molecular dynamics simulation of Na-doped aluminosilicate glasses and glass-water interaction

Cited by 15 publications

References 95 publications

Development of structural descriptors to predict dissolution rate of volcanic glasses: Molecular dynamic simulations

Development of structural descriptors to predict dissolution rate of volcanic glasses: Molecular dynamic simulations

Solvent Effect on the Structure and Properties of RGD Peptide (1FUV) at Body Temperature (310 K) Using Ab Initio Molecular Dynamics

Predicting CaO-(MgO)-Al2O3-SiO2 glass reactivity in alkaline environments from force field molecular dynamics simulations

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