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Crystals, Volume 11, Issue 7

2021 July - 124 articles

Cover Story: While many structural insights are gained from conventional crystallography, standard geometric restraints from small-molecule structures lack information that could be provided by using energy gradients from force fields. Our investigation uses such gradients, as well as integral equation model descriptions of non-explicit solvent, in crystallographic refinement on 22 RNA crystal structures. The resulting models show markedly decreased numbers of clashes, as well as improved hydrogen bonding, all while sacrificing little to nothing in the observed intensities. View this paper
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Articles (124)

  • Article
  • Open Access
6 Citations
3,134 Views
10 Pages

20 July 2021

The complexes trans-[PtBr2(NCNR2)2] (R2 = Me21, (CH2)52) were cocrystallized with 1,1,2,2-tetrabromoethane (tbe) in CH2Cl2 forming solvates 1·tbe and 2·tbe, respectively. In both solvates, tbe involved halogen bonding, viz. the C–Br···Br–Pt interacti...

  • Article
  • Open Access
18 Citations
8,307 Views
14 Pages

Carbonation of Sodium Aluminate/Sodium Carbonate Solutions for Precipitation of Alumina Hydrates—Avoiding Dawsonite Formation

  • Danai Marinos,
  • Dimitrios Kotsanis,
  • Alexandra Alexandri,
  • Efthymios Balomenos and
  • Dimitrios Panias

20 July 2021

Experimental work has been performed to investigate the precipitation mechanism of aluminum hydroxide phases from sodium aluminate/sodium carbonate pregnant solutions by carbon dioxide gas purging. Such solutions result from leaching calcium aluminat...

  • Article
  • Open Access
17 Citations
4,703 Views
13 Pages

20 July 2021

In steel-fiber-reinforced composites, when the direction of a steel fiber is parallel to the direction of tensile stress, the capacity of the strengthening and toughening effect of the steel fiber can be fully applied to the composites. In this paper...

  • Article
  • Open Access
3 Citations
3,511 Views
16 Pages

Petrographic-Mineralogical Characterization of Archaeological Materials from “Casa di Diana” Mithraeum Sited in the Open Museum of Ostia Antica

  • Claudia Scatigno,
  • Maria Preite Martinez,
  • Nagore Prieto-Taboada,
  • Juan Manual Madariaga and
  • Aida Maria Conte

20 July 2021

Mithraea, religious Roman buildings, are very common in Italian archeological sites. There are sixteen in Ostia Antica (Rome, Italy)The poor state of conservation, due to the intrinsic environmental conditions, characterized them: they consist of ope...

  • Review
  • Open Access
27 Citations
11,895 Views
17 Pages

Fluorescent Azobenzene-Containing Compounds: From Structure to Mechanism

  • Lulu Xue,
  • Ying Pan,
  • Shaohai Zhang,
  • Yinjie Chen,
  • Haifeng Yu,
  • Yonggang Yang,
  • Lixin Mo,
  • Zhicheng Sun,
  • Luhai Li and
  • Huai Yang

20 July 2021

The reversible photoisomerization of azobenzenes has been extensively studied to construct systems with optical responsiveness; however, this process limits the luminescence of these compounds. Recently, there have been many efforts to design and syn...

  • Review
  • Open Access
10 Citations
4,059 Views
13 Pages

20 July 2021

In this paper, Ti:Sa amplifiers with crystals of the different geometries are discussed. Benefits of using this active medium for a thin disk (TD) and slab amplifiers are evaluated numerically and tested experimentally. Thermal management for amplifi...

  • Article
  • Open Access
9 Citations
6,099 Views
11 Pages

19 July 2021

In this work, the microstructural evolution and mechanical properties of new body-centered cubic (BCC)-based Al-Ti-Zr-Nb-Ta-Mo-V refractory high-entropy alloys (RHEAs) with coherent B2 precipitation are investigated. These designed alloy ingots were...

  • Article
  • Open Access
3 Citations
3,298 Views
11 Pages

19 July 2021

We studied the equilibrium self-assembly of an equimolar mixture of uniaxial liquid crystals (LCs) and magnetic nanoparticles (MNPs) using molecular dynamics simulations. The LCs are modeled by ellipsoids interacting via Gay–Berne potential, and MNPs...

  • Article
  • Open Access
10 Citations
2,860 Views
17 Pages

17 July 2021

Compressive strength is a well-known measurement to evaluate the endurance of a given concrete mixture to stress factors, such as compressive loads. A suggested approach to assess compressive strength of concrete is to assume that it follows a probab...

  • Article
  • Open Access
3,046 Views
14 Pages

17 July 2021

We studied a colloidal suspension of polystyrene beads deposited on a glass substrate. The glass substrate contained either straight rough areas on the borders of an open channel or only straight rough areas. The drying of the suspension was observed...

  • Article
  • Open Access
7 Citations
4,351 Views
15 Pages

From Bend to Splay Dominated Elasticity in Nematics

  • Davide Revignas and
  • Alberta Ferrarini

17 July 2021

In the past decade, much evidence has been provided for an unusually low cost for bend deformations in the nematic phase of bent-core mesogens and bimesogens (liquid crystal dimers) having a bent shape on average. Recently, an analogous effect was ob...

  • Article
  • Open Access
30 Citations
5,149 Views
14 Pages

Photoluminescent Properties of Hydroxyapatite and Hydroxyapatite/Multi-Walled Carbon Nanotube Composites

  • Edna X. Figueroa-Rosales,
  • Javier Martínez-Juárez,
  • Esmeralda García-Díaz,
  • Daniel Hernández-Cruz,
  • Sergio A. Sabinas-Hernández and
  • Maria J. Robles-Águila

17 July 2021

Hydroxyapatite (HAp) and hydroxyapatite/multi-walled carbon nanotube (MWCNT) composites were obtained by the co-precipitation method, followed by ultrasound-assisted and microwave radiation and thermal treatment at 250 °C. X-ray diffraction (XRD) con...

  • Article
  • Open Access
4 Citations
4,769 Views
12 Pages

Synthesis, Optical, Magnetic and Thermodynamic Properties of Rocksalt Li1.3Nb0.3Mn0.4O2 Cathode Material for Li-Ion Batteries

  • Mohamed Kamel,
  • Abanoub R. N. Hanna,
  • Cornelius Krellner,
  • Rüdiger Klingeler,
  • Mohamed Abdellah,
  • Mahmoud Abdel-Hafiez,
  • Arafa Hassen,
  • Ahmed S. G. Khalil,
  • Tarob Abdel-Baset and
  • Abdelwahab Hassan

16 July 2021

Since the discovery of the reversible intercalation of lithium-ion materials associated with promising electrochemical properties, lithium-containing materials have attracted attention in the research and development of effective cathode materials fo...

  • Article
  • Open Access
11 Citations
3,350 Views
16 Pages

16 July 2021

White pollution caused by agricultural films has recently attracted great attention. In some areas, the content of micro plastic in the soil has reached 30 kg/ha. The most effective way to solve this problem is to replace traditional polyethylene agr...

  • Review
  • Open Access
29 Citations
4,676 Views
22 Pages

Quaternary Semiconductor Cd1−xZnxTe1−ySey for High-Resolution, Room-Temperature Gamma-Ray Detection

  • Sandeep K. Chaudhuri,
  • Joshua W. Kleppinger,
  • OmerFaruk Karadavut,
  • Ritwik Nag and
  • Krishna C. Mandal

16 July 2021

The application of Cd0.9Zn0.1Te (CZT) single crystals, the primary choice for high-resolution, room-temperature compact gamma-ray detectors in the field of medical imaging and homeland security for the past three decades, is limited by the high cost...

  • Article
  • Open Access
5 Citations
3,330 Views
13 Pages

16 July 2021

Aiming at solving the NVH problem in vehicles, a novel composite structure is proposed. The new structure uses a hollow-stub phononic-crystal with filled cylinders (HPFC) plate. Any unit in the plate consists of a lead head, a silicon rubber body, an...

  • Article
  • Open Access
1 Citations
4,175 Views
14 Pages

Molecular Characterization of the Native (Non-Linked) CD160–HVEM Protein Complex Revealed by Initial Crystallographic Analysis

  • Simona Lenhartová,
  • Marek Nemčovič,
  • Radka Šebová,
  • Mário Benko,
  • Dirk M. Zajonc and
  • Ivana Nemčovičová

15 July 2021

An increasing number of surface-exposed ligands and receptors acting on immune cells are being considered as a starting point in drug development applications. As they are dedicated to manipulating a wide range of immune responses, accurately predict...

  • Article
  • Open Access
2 Citations
2,860 Views
6 Pages

Pelletizing Analysis on MgO-Fluxed Pellets by DEM

  • Fang Long,
  • Fengman Shen,
  • Xin Jiang,
  • Fu Yang,
  • Yulu Zhou and
  • Haiwei An

15 July 2021

The Discrete Element Method (DEM) was used to analyze the pelletization process of MgO-fluxed pellets. The effects of the charge ratio and rotational speed of the disc pelletizer on the behavior of MgO-fluxed pellets were investigated by using a simu...

  • Article
  • Open Access
6 Citations
3,613 Views
15 Pages

15 July 2021

Recently, the electrical conductive electrolyte based on flexible polymeric films have been attracted much attentions, due to their applications in batteries, thermoelectrics, temperature sensors and others. In this regard, two polymeric electrolytes...

  • Article
  • Open Access
6 Citations
3,054 Views
22 Pages

15 July 2021

Molecular and supramolecular structures of two polymeric and one trinuclear Cd(II) complex with hydralazine-type ligands were presented. Self-assembly of E-1-(2-(thiophen-2-ylmethylene)hydrazinyl)phthalazine (HL) and CdCl2 gave the 1D coordination po...

  • Article
  • Open Access
2,886 Views
8 Pages

15 July 2021

High order phenomena in the visible range and with polarization dependence in the ultraviolet (UV) region of the microphotoluminescence (micro-PL) spectrum in whispering-gallery mode (WGM) ZnO microrod cavity have been thoroughly studied at room temp...

  • Article
  • Open Access
2 Citations
2,708 Views
20 Pages

14 July 2021

In this paper, the lattice Boltzmann–cellular automata (LBM-CA) model with dynamic and static grids was used to study the growth of three-dimensional (3D) multidendrites under directional solidification with random preferred angles. In the static gri...

  • Article
  • Open Access
17 Citations
3,803 Views
11 Pages

14 July 2021

The suitability of applying shrinkage reducing additives in alkali activated coal gangue-slag composites is discussed in this study. The effect of sulphoaluminate cement (SAC), high performance concrete expansion agent (HCSA) and U-type expansion age...

  • Article
  • Open Access
6 Citations
4,291 Views
10 Pages

Pressure-Tuned Superconducting Dome in Chemically-Substituted κ-(BEDT-TTF)2Cu2(CN)3

  • Yohei Saito,
  • Anja Löhle,
  • Atsushi Kawamoto,
  • Andrej Pustogow and
  • Martin Dressel

14 July 2021

The quantum spin liquid candidate κ-(BEDT-TTF)2Cu2(CN)3 has been established as the prime example of a genuine Mott insulator that can be tuned across the first-order insulator–metal transition either by chemical substitution or by physical pressure....

  • Article
  • Open Access
26 Citations
5,930 Views
15 Pages

Predicting Perovskite Performance with Multiple Machine-Learning Algorithms

  • Ruoyu Li,
  • Qin Deng,
  • Dong Tian,
  • Daoye Zhu and
  • Bin Lin

14 July 2021

Perovskites have attracted increasing attention because of their excellent physical and chemical properties in various fields, exhibiting a universal formula of ABO3 with matching compatible sizes of A-site and B-site cations. In this work, four diff...

  • Article
  • Open Access
11 Citations
3,257 Views
10 Pages

14 July 2021

Plasmonic MIM (metal-insulator-metal) waveguides based on Fano resonance have been widely researched. However, the regulation of the direction of the line shape of Fano resonance is rarely mentioned. In order to study the regulation of the direction...

  • Article
  • Open Access
7 Citations
2,621 Views
13 Pages

Fabrication of Superhydrophobic Ni-Co-BN Nanocomposite Coatings by Two-Step Jet Electrodeposition

  • Hengzheng Li,
  • Yanjiang Li,
  • Guangzhen Zhao,
  • Binhui Zhang and
  • Guang Zhu

13 July 2021

The stability of hydrophobic surface has an important influence on the application of superhydrophobic function. The destruction of hydrophobic micro-nano structures on the material surface is the main factor leading to the loss of superhydrophobic p...

  • Review
  • Open Access
35 Citations
10,090 Views
56 Pages

13 July 2021

Methylammonium lead triiodide (CH3NH3PbI3/MAPbI3) is the most intensively explored perovskite light-absorbing material for hybrid organic–inorganic perovskite photovoltaics due to its unique optoelectronic properties and advantages. This includes tun...

  • Article
  • Open Access
12 Citations
3,093 Views
6 Pages

Seeded Growth of Type-II Na24Si136 Clathrate Single Crystals

  • Haruhiko Morito,
  • Hisanori Yamane,
  • Rie Y. Umetsu and
  • Kozo Fujiwara

12 July 2021

Type-II Na24Si136 clathrate octahedral single crystals surrounded by {111} facets were grown by evaporating Na from a molten mixture of Na4Si4 and Na9Sn4 at 823 K for 12 h. One of the obtained single crystals was used as a seed for the following sing...

  • Article
  • Open Access
15 Citations
3,553 Views
13 Pages

Improving the Tensile Properties of Additively Manufactured β-Containing TiAl Alloys via Microstructure Control Focusing on Cellular Precipitation Reaction

  • Ken Cho,
  • Hirotaka Odo,
  • Keisuke Okamoto,
  • Hiroyuki Y. Yasuda,
  • Hirotoyo Nakashima,
  • Masao Takeyama and
  • Takayoshi Nakano

12 July 2021

The effect of a two-step heat treatment on the microstructure and high-temperature tensile properties of β-containing Ti-44Al-4Cr (at%) alloys fabricated by electron beam powder bed fusion were examined by focusing on the morphology of α2/γ lamellar...

  • Article
  • Open Access
11 Citations
4,039 Views
15 Pages

12 July 2021

In this paper, nickel-containing residue, a typical solid waste produced in the battery production process, was used to study the cavitation characteristics of ultrasonic waves in a liquid–solid reaction. The ultrasonically-enhanced leaching technolo...

  • Article
  • Open Access
6 Citations
3,268 Views
16 Pages

12 July 2021

The purpose of this study is to obtain a constitutive equation of high-accuracy flow stress in superalloy 718, which allows fabrication of highly reliable disks for gas turbine engines. Hot compression tests using superalloy 718 at deformation temper...

  • Article
  • Open Access
4 Citations
6,645 Views
18 Pages

12 July 2021

The addition of dissolved templating molecules in crystallization will create “supramolecular assemblies” within the solution, serving as “anchor points” for the solute molecules to nucleate and grow. In this work, nucleation and crystal growth kinet...

  • Article
  • Open Access
4 Citations
3,638 Views
13 Pages

11 July 2021

Single crystals of two novel shchurovskyite-related compounds, K2Cu[Cu3O]2(PO4)4 (1) and K2.35Cu0.825[Cu3O]2(PO4)4 (2), were synthesized by crystallization from gaseous phase and structurally characterized using single-crystal X-ray diffraction analy...

  • Article
  • Open Access
11 Citations
3,567 Views
21 Pages

10 July 2021

Damage characterization and micromechanical modelling in dual-phase (DP) steels have recently drawn attention, since any changes in the alloying elements or process route strongly influence the microstructural features, deformation behavior of the ph...

  • Article
  • Open Access
5 Citations
2,472 Views
16 Pages

Effect of Vanadium Reinforcement on the Microstructure and Mechanical Properties of Magnesium Matrix Composites

  • Liqing Sun,
  • Shuai Sun,
  • Haiping Zhou,
  • Hongbin Zhang,
  • Gang Wang,
  • Chengcai Zhang,
  • Lianfang He and
  • Xin Wang

10 July 2021

In this work, vanadium particles (VP) were utilized as a novel reinforcement of AZ31 magnesium (Mg) alloy. The nanocrystalline (NC) AZ31–VP composites were prepared via mechanical milling (MM) and vacuum hot-press sintering. During the milling proces...

  • Article
  • Open Access
1 Citations
3,098 Views
10 Pages

Effect of Sulfurization Time on the Physical Properties of Tin (II) Monosulfide Thin Films

  • Vasudeva Reddy Minnam Reddy,
  • Sreedevi Gedi,
  • Rutuja U. Amate,
  • K. T. Ramakrishna Reddy,
  • Woo Kyoung Kim and
  • Chinho Park

9 July 2021

Tin (II) monosulfide (SnS) films were prepared via sulfurization using sputtered Sn precursors of the tin metal layers in the presence of elemental sulfur vapor as a function of sulfurization time (ts) in the range of 30–180 min while keeping other p...

  • Article
  • Open Access
3 Citations
3,002 Views
8 Pages

Axial Error of Spindle Measurements Using a High-Frequency-Modulated Interferometer

  • Thanh-Trung Nguyen,
  • Thanh-Tung Vu,
  • Thanh-Dong Nguyen and
  • Toan-Thang Vu

9 July 2021

In this paper, a novel, compact, and high-precision axial error measurement using a frequency-modulated interferometer is developed. Normally, heterodyne interferometers are a powerful system for small displacement measurements due to their property...

  • Article
  • Open Access
1 Citations
2,670 Views
10 Pages

Crystal Structure and Magnetism of Potassium-Intercalated 2,7-Dimethylnaphthalene

  • Xiao-Lin Wu,
  • Ren-Shu Wang,
  • Hui Yang,
  • Ming-An Fu,
  • Hao Lv,
  • Hua-Qing Yu,
  • Xiao-Jia Chen,
  • Yun Gao and
  • Zhong-Bing Huang

9 July 2021

The rich physical properties of metal-intercalated polycyclic aromatic hydrocarbon materials have recently attracted considerable attention. Crystals of potassium-intercalated 2,7-dimethylnaphthalene were synthesized via solid phase reaction. The com...

  • Article
  • Open Access
1 Citations
2,818 Views
8 Pages

9 July 2021

The parameters g-factor (g||  and  g) together with the local structure of the Ce3+ center in BaWO4 single crystal (scheelite structure crystals) were theoretically investigated using a complete diagonalization procedure of energy matrix (...

  • Article
  • Open Access
12 Citations
3,775 Views
13 Pages

8 July 2021

4-(4-Chlorophenyl)-2-(5-(4-fluorophenyl)-3-(1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl)-4,5-dihydro-1H-pyrazol-1-yl)thiazole (4) and 4-(4-fluorophenyl)-2-(5-(4-fluorophenyl)-3-(1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl)-4,5-dihydro-1H-...

  • Article
  • Open Access
22 Citations
5,755 Views
17 Pages

8 July 2021

Ti-6Al-4V alloy fabricated by laser powder bed fusion (L-PBF) and electron beam powder bed fusion (EB-PBF) techniques have been studied for applications ranging from medicine to aviation. The fabrication technique is often selected based on the part...

  • Article
  • Open Access
9 Citations
2,577 Views
7 Pages

Experimental Investigation of Double-End Pumped Tm, Ho: GdVO4 Laser at Cryogenic Temperature

  • Yanqiu Du,
  • Tongyu Dai,
  • Hui Sun,
  • Hui Kang,
  • Hongyang Xia,
  • Jiaqi Tian,
  • Xia Chen and
  • Baoquan Yao

8 July 2021

We describe comparatively cryogenically cooled Tm, Ho: GdVO4 lasers with an emission wavelength of 2.05 μm under continuous wave and pulse operating mode. By varying the transmittance of output couplers to be 0.40 for a continuous wave laser, the max...

  • Article
  • Open Access
37 Citations
5,602 Views
11 Pages

Fast-Response Liquid Crystals for 6G Optical Communications

  • Junyu Zou,
  • Zhiyong Yang,
  • Chongchang Mao and
  • Shin-Tson Wu

8 July 2021

We report two high birefringence and low viscosity nematic mixtures for phase-only liquid-crystal-on-silicon spatial light modulators. The measured response time (on + off) of a test cell with 2π phase change at 1550 nm, 5 V operation voltage, and 40...

  • Article
  • Open Access
15 Citations
3,266 Views
12 Pages

8 July 2021

The isocyanide complexes cis-[MCl2(CNC6H4-4-X)2] (M = Pd; X = Cl, Br; M = Pt; X = Br) form isomorphous crystal structures exhibiting the Cl/Br and Pd/Pt exchanges featuring 1D chains upon crystallisation. Crystal packing is supported by the C–X···X–C...

  • Article
  • Open Access
18 Citations
3,833 Views
16 Pages

Statistical Damage Constitutive Model for High-Strength Concrete Based on Dissipation Energy Density

  • Liangliang Zhang,
  • Hua Cheng,
  • Xiaojian Wang,
  • Jimin Liu and
  • Longhui Guo

8 July 2021

To study the energy evolution law and damage constitutive behavior of high-strength concrete based on the conventional triaxial compression tests of C60 and C70 high-strength concrete subjected to five different confining pressures, the failure chara...

  • Article
  • Open Access
5 Citations
3,613 Views
7 Pages

7 July 2021

A 1%Ni/SBA-15(P) catalyst was synthesized with a P123-assisted impregnation method, which exhibited high CO2 conversion and stability in the reverse water-gas shift reaction. For the 1%Ni/SBA-15(P) catalyst, TEM and TPR characterizations demonstrated...

  • Article
  • Open Access
3 Citations
4,037 Views
10 Pages

Electric Double Layer Doping of Charge-Ordered Insulators α-(BEDT-TTF)2I3 and α-(BETS)2I3

  • Yoshitaka Kawasugi,
  • Hikaru Masuda,
  • Jiang Pu,
  • Taishi Takenobu,
  • Hiroshi M. Yamamoto,
  • Reizo Kato and
  • Naoya Tajima

7 July 2021

Field-effect transistors based on strongly correlated insulators are an excellent platform for studying the electronic phase transition and simultaneously developing phase transition transistors. Molecular conductors are suitable for phase transition...

  • Article
  • Open Access
17 Citations
4,593 Views
16 Pages

Comparison of the Effect of the Amino Acids on Spontaneous Formation and Transformation of Calcium Phosphates

  • Ina Erceg,
  • Nadica Maltar-Strmečki,
  • Darija Domazet Jurašin,
  • Vida Strasser,
  • Marija Ćurlin,
  • Daniel Mark Lyons,
  • Borna Radatović,
  • Nives Matijaković Mlinarić,
  • Damir Kralj and
  • Maja Dutour Sikirić

7 July 2021

Understanding the effect that specific amino acids (AA) exert on calcium phosphate (CaPs) formation is proposed as a way of providing deeper insight into CaPs’ biomineralization and enabling the design of tailored-made additives for the synthesis of...

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Crystals - ISSN 2073-4352